Crystallography Open Database

Information card for entry 4001558

Preview

Coordinates	4001558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H46.5 Cl1.5 F9 La N2 O10 S3
Calculated formula	C48.5 H46.5 Cl1.5 F9 La N2 O10 S3
SMILES	ClC(Cl)Cl.CCCC[NH+]=Cc1ccc(cc1O[La]123([O]=C(C=C(O3)c3cccs3)C(F)(F)F)([O]=C(C=C(O2)c2cccs2)C(F)(F)F)([O]=C(C=C(O1)c1cccs1)C(F)(F)F)Oc1cc(OC)ccc1C=[NH+]CCCC)OC
Title of publication	Lanthanide-Containing Metallomesogens with Low Transition Temperatures
Authors of publication	Yang, Yuetao; Driesen, Kris; Nockemann, Peter; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	16
Pages of publication	3698
a	12.7129 ± 0.0012 Å
b	19.784 ± 0.003 Å
c	22.611 ± 0.002 Å
α	103.268 ± 0.006°
β	97.491 ± 0.004°
γ	102.145 ± 0.01°
Cell volume	5315 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	0.937
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001558.cif
170537	2015-11-25	cif/4 Fixing Z and Z' values and formulae	4001558.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001558.cif
47625	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001558 via cif-deposit CGI script.	4001558.cif