Crystallography Open Database

Information card for entry 2108447

Preview

Coordinates	2108447.cif
Structure factors	2108447.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.c1(Cl)ccc(Nc2cc3nc4ccccc4[n+](c3cc2NC(C)C)c2ccc(cc2)Cl)cc1.OC(=O)c1ccc(cc1)C(=O)O.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	10.4028 ± 0.0003 Å
b	10.8454 ± 0.0003 Å
c	15.4229 ± 0.0005 Å
α	71.183 ± 0.003°
β	73.984 ± 0.003°
γ	76.148 ± 0.002°
Cell volume	1561.33 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0521
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	2108447.cif 2108447.hkl