Crystallography Open Database

Information card for entry 4507131

Preview

Structure parameters

Formula	C34 H28 Cl2 N4 O3
Calculated formula	C34 H28 Cl2 N4 O3
SMILES	Clc1ccc(Nc2c(cc3[n+](c4ccc(Cl)cc4)c4c(nc3c2)cccc4)NC(C)C)cc1.O=C([O-])c1c(O)cccc1
Title of publication	Clofazimine Mesylate: A High Solubility Stable Salt
Authors of publication	Bolla, Geetha; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6250
a	10.8702 ± 0.0006 Å
b	11.2066 ± 0.0006 Å
c	13.8272 ± 0.0008 Å
α	82.354 ± 0.005°
β	88.96 ± 0.005°
γ	63.492 ± 0.006°
Cell volume	1492.31 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0716
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507131.cif
179607	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507131.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507131.cif
71977	2013-01-21	cif/ Adding structures of 4507131 via cif-deposit CGI script.	4507131.cif