Crystallography Open Database

Information card for entry 2108446

Preview

Coordinates	2108446.cif
Structure factors	2108446.hkl
Original IUCr paper	HTML

Structure parameters

Common name	bis-clofaziminium terephthalate terephthalic acid
Chemical name	N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate
Formula	C35 H28 Cl2 N4 O4
Calculated formula	C35 H28 Cl2 N4 O4
SMILES	O=C([O-])c1ccc(C(=O)[O-])cc1.c1c(C(=O)O)ccc(C(=O)O)c1.Clc1ccc([n+]2c3c(cc(c(NC(C)C)c3)Nc3ccc(cc3)Cl)nc3ccccc23)cc1.c1cccc2nc3cc(c(NC(C)C)cc3[n+](c12)c1ccc(cc1)Cl)Nc1ccc(cc1)Cl
Title of publication	Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing
Authors of publication	Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan
Journal of publication	Acta Crystallographica Section B
Year of publication	2019
Journal volume	75
Journal issue	4
a	11.799 ± 0.0004 Å
b	12.0736 ± 0.0004 Å
c	14.6803 ± 0.0005 Å
α	72.472 ± 0.003°
β	80.688 ± 0.003°
γ	72.03 ± 0.003°
Cell volume	1891.44 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
217185 (current)	2019-07-20	cif/ hkl/ Adding structures of 2108441, 2108442, 2108443, 2108444, 2108445, 2108446, 2108447 via cif-deposit CGI script.	2108446.cif 2108446.hkl