#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/05/2100579.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100579 loop_ _publ_author_name 'Tremayne, Maryjane' 'Kariuki, Benson M.' 'Chong, Samantha Y.' 'Seaton, Colin C.' _publ_section_title ; Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives ; _journal_coeditor_code BM5031 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 864 _journal_page_last 874 _journal_paper_doi 10.1107/S0108768106020921 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C15 H18 O6' _chemical_formula_sum 'C15 H18 O6' _chemical_formula_weight 294.29 _chemical_name_common triethyl-1,3,5-benzenetricarboxylate _chemical_name_systematic ; triethyl-1,3,5-benzenetricarboxylate ; _space_group_crystal_system hexagonal _space_group_IT_number 169 _space_group_name_Hall 'P 61' _space_group_name_H-M_alt 'P 61' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M P61 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 6 _cell_length_a 11.35880(10) _cell_length_b 11.35880(10) _cell_length_c 20.2725(3) _cell_measurement_temperature 293 _cell_volume 2265.18(4) _computing_structure_refinement 'GSAS (Larson et al. 1994)' _computing_structure_solution 'POSSUM (Tremayne, Seaton 2002)' _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Bruker AXS D5000' _diffrn_radiation_monochromator Ge _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 0.843 _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.29450(10) _exptl_crystal_description powder _exptl_crystal_F_000 936.0 _refine_ls_goodness_of_fit_all 5.36 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 143 _refine_ls_number_restraints 110 _refine_ls_shift/su_max 0.0 _cod_data_source_file bm5031.cif _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time). '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (66 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/6 3 -y,x-y,+z+1/3 4 -x,-y,+z+1/2 5 y-x,-x,+z+2/3 6 +y,y-x,+z+5/6 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy C1 0.2051(13) 0.1980(17) 0.454(2) 0.018(3) 1 C2 0.1015(12) 0.0610(16) 0.4563(19) 0.018(3) 1 C3 0.1463(13) -0.0345(17) 0.457(2) 0.018(3) 1 C4 0.2860(13) 0.0038(14) 0.456(2) 0.018(3) 1 C5 0.3881(15) 0.1418(14) 0.454(2) 0.018(3) 1 C6 0.3450(14) 0.2389(15) 0.4522(16) 0.018(3) 1 C7 0.4481(14) 0.3864(14) 0.4613(17) 0.046(5) 1 O8 0.5761(14) 0.4116(14) 0.4569(17) 0.043(3) 1 C9 0.6891(17) 0.5510(16) 0.4597(17) 0.063(4) 1 C10 0.8191(19) 0.5629(18) 0.4847(14) 0.063(4) 1 O11 0.4170(16) 0.4748(13) 0.4522(15) 0.040(3) 1 C12 0.3379(14) -0.0952(13) 0.4608(19) 0.046(5) 1 O13 0.2348(12) -0.2254(13) 0.4615(13) 0.043(3) 1 C14 0.2644(14) -0.3368(15) 0.459(2) 0.063(4) 1 C15 0.1344(15) -0.4718(17) 0.4601(16) 0.063(4) 1 C16 -0.0467(13) 0.0126(14) 0.4474(19) 0.046(5) 1 O17 -0.0645(14) 0.1218(15) 0.4491(17) 0.043(3) 1 C18 -0.2092(16) 0.0761(18) 0.452(2) 0.063(4) 1 C19 -0.220(2) 0.1990(18) 0.4345(16) 0.063(4) 1 O20 0.4606(14) -0.0556(16) 0.4623(16) 0.040(3) 1 O21 -0.1281(12) -0.1064(16) 0.4615(17) 0.040(3) 1 H22 0.172(4) 0.274(3) 0.458(12) 0.05 1 H23 0.062(3) -0.140(4) 0.465(12) 0.05 1 H24 0.497(2) 0.170(5) 0.459(15) 0.05 1 H25 0.666(4) 0.621(4) 0.486(4) 0.05 1 H26 0.711(5) 0.584(5) 0.4080(19) 0.05 1 H27 0.319(6) -0.335(6) 0.414(3) 0.05 1 H28 0.333(6) -0.330(6) 0.499(4) 0.05 1 H29 -0.246(5) 0.049(8) 0.503(3) 0.05 1 H30 -0.271(4) -0.012(4) 0.420(4) 0.05 1 H31 -0.305(10) 0.200(13) 0.460(5) 0.05 1 H32 -0.125(6) 0.292(4) 0.448(7) 0.05 1 H33 -0.232(11) 0.198(14) 0.3805(17) 0.05 1 H34 0.148(6) -0.559(4) 0.449(8) 0.05 1 H35 0.095(11) -0.487(7) 0.511(2) 0.05 1 H36 0.051(7) -0.484(7) 0.428(5) 0.05 1 H37 0.907(4) 0.652(10) 0.463(5) 0.05 1 H38 0.822(5) 0.573(14) 0.5388(17) 0.05 1 H39 0.832(7) 0.478(8) 0.468(6) 0.05 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C6 1_555 1_555 123.0(13) n C2 C1 H22 1_555 1_555 116.(2) n C6 C1 H22 1_555 1_555 121.(2) n C1 C2 C3 1_555 1_555 115.3(12) n C1 C2 C16 1_555 1_555 124.5(13) n C3 C2 C16 1_555 1_555 119.4(12) n C2 C3 C4 1_555 1_555 122.8(13) n C2 C3 H23 1_555 1_555 113.(3) n C4 C3 H23 1_555 1_555 124.(2) n C3 C4 C5 1_555 1_555 120.9(13) n C3 C4 C12 1_555 1_555 124.3(13) n C5 C4 C12 1_555 1_555 114.8(11) n C4 C5 C6 1_555 1_555 117.1(12) n C4 C5 H24 1_555 1_555 120.(3) n C6 C5 H24 1_555 1_555 123.(3) n C1 C6 C5 1_555 1_555 120.9(13) n C1 C6 C7 1_555 1_555 119.0(12) n C5 C6 C7 1_555 1_555 119.2(11) n C6 C7 O8 1_555 1_555 112.9(12) n C6 C7 O11 1_555 1_555 120.7(14) n O8 C7 O11 1_555 1_555 122.6(15) n C7 O8 C9 1_555 1_555 120.2(14) n O8 C9 C10 1_555 1_555 113.8(16) n O8 C9 H25 1_555 1_555 114.(2) n O8 C9 H26 1_555 1_555 105.(3) n C10 C9 H25 1_555 1_555 110.(3) n C10 C9 H26 1_555 1_555 104.(3) n H25 C9 H26 1_555 1_555 109.(3) n C9 C10 H37 1_555 1_555 110.(3) n C9 C10 H38 1_555 1_555 109(5) n C9 C10 H39 1_555 1_555 112.(3) n H37 C10 H38 1_555 1_555 110(9) n H37 C10 H39 1_555 1_555 103(7) n H38 C10 H39 1_555 1_555 113(9) n C4 C12 O13 1_555 1_555 111.6(12) n C4 C12 O20 1_555 1_555 121.3(14) n O13 C12 O20 1_555 1_555 127.1(14) n C12 O13 C14 1_555 1_555 119.8(12) n O13 C14 C15 1_555 1_555 110.3(12) n O13 C14 H27 1_555 1_555 113.(3) n O13 C14 H28 1_555 1_555 112.(3) n C15 C14 H27 1_555 1_555 107.(3) n C15 C14 H28 1_555 1_555 111.(3) n H27 C14 H28 1_555 1_555 104(6) n C14 C15 H34 1_555 1_555 114.(3) n C14 C15 H35 1_555 1_555 107(4) n C14 C15 H36 1_555 1_555 118.(3) n H34 C15 H35 1_555 1_555 106(10) n H34 C15 H36 1_555 1_555 105(8) n H35 C15 H36 1_555 1_555 106(9) n C2 C16 O17 1_555 1_555 108.5(12) n C2 C16 O21 1_555 1_555 117.6(13) n O17 C16 O21 1_555 1_555 128.8(16) n C16 O17 C18 1_555 1_555 109.5(12) n O17 C18 C19 1_555 1_555 105.1(13) n O17 C18 H29 1_555 1_555 110.(3) n O17 C18 H30 1_555 1_555 113.(2) n C19 C18 H29 1_555 1_555 107.(3) n C19 C18 H30 1_555 1_555 113.(3) n H29 C18 H30 1_555 1_555 108.(3) n C18 C19 H31 1_555 1_555 113(4) n C18 C19 H32 1_555 1_555 110.(3) n C18 C19 H33 1_555 1_555 107(5) n H31 C19 H32 1_555 1_555 109(8) n H31 C19 H33 1_555 1_555 111(10) n H32 C19 H33 1_555 1_555 108(10) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1_555 1.41(2) n C1 C6 1_555 1.42(3) n C1 H22 1_555 1.10(6) n C2 C3 1_555 1.41(2) n C2 C16 1_555 1.50(2) n C3 C4 1_555 1.42(2) n C3 H23 1_555 1.11(7) n C4 C5 1_555 1.41(2) n C4 C12 1_555 1.51(2) n C5 C6 1_555 1.41(2) n C5 H24 1_555 1.12(8) n C6 C7 1_555 1.50(2) n C7 O8 1_555 1.34(3) n C7 O11 1_555 1.23(2) n O8 C9 1_555 1.46(2) n C9 C10 1_555 1.50(3) n C9 H25 1_555 1.09(6) n C9 H26 1_555 1.10(5) n C10 H37 1_555 1.10(10) n C10 H38 1_555 1.10(5) n C10 H39 1_555 1.10(9) n C12 O13 1_555 1.352(19) n C12 O20 1_555 1.23(2) n O13 C14 1_555 1.46(2) n C14 C15 1_555 1.51(2) n C14 H27 1_555 1.10(8) n C14 H28 1_555 1.10(9) n C15 H34 1_555 1.10(6) n C15 H35 1_555 1.10(6) n C15 H36 1_555 1.10(9) n C16 O17 1_555 1.35(2) n C16 O21 1_555 1.23(2) n O17 C18 1_555 1.46(3) n C18 C19 1_555 1.50(3) n C18 H29 1_555 1.10(7) n C18 H30 1_555 1.10(6) n C19 H31 1_555 1.10(13) n C19 H32 1_555 1.10(7) n C19 H33 1_555 1.10(5) n H25 H26 1_555 1.78(9) n H27 H28 1_555 1.73(10) n H29 H30 1_555 1.79(10) n H31 H32 1_555 1.79(15) n H31 H33 1_555 1.82(13) n H32 H33 1_555 1.79(15) n H34 H35 1_555 1.76(15) n H34 H36 1_555 1.75(12) n H35 H36 1_555 1.76(12) n H37 H38 1_555 1.80(12) n H37 H39 1_555 1.72(13) n H38 H39 1_555 1.84(14) n loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 226764