Crystallography Open Database

Information card for entry 7112190

Preview

Coordinates	7112190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 Cl3 F3 N2 O3 S
Calculated formula	C42 H30 Cl3 F3 N2 O3 S
SMILES	ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F.[n+]1(c2c(c(C3=C(c4cccc5cccc3c45)C3c4ccccc4N(c4ccccc34)C)c3c1cccc3)cccc2)C
Title of publication	Preparation and structure of acenaphthylene-1,2-diyldi(9-acridine) derivatives with a long C[double bond, length as m-dash]C bond
Authors of publication	Takashi Takeda; Yasuto Uchimura; Hidetoshi Kawai; Ryo Katoono; Kenshu Fujiwara; Takanori Suzuki
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3924
a	14.643 ± 0.004 Å
b	31.409 ± 0.008 Å
c	16.869 ± 0.005 Å
α	90°
β	105.429 ± 0.006°
γ	90°
Cell volume	7479 ± 4 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.2065
Goodness-of-fit parameter for all reflections included in the refinement	0.608
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112190.cif
180235	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112190.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112190.cif
108111	2014-03-27	cif/ Adding structures of 7112185, 7112186, 7112187, 7112188, 7112189, 7112190, 7112191, 7112192 via cif-deposit CGI script.	7112190.cif