Crystallography Open Database

Information card for entry 4507127

Preview

Coordinates	4507127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 Cl2 N4 O4
Calculated formula	C31 H26 Cl2 N4 O4
SMILES	O=C(/C=C\C(=O)[O-])O.Clc1ccc([n+]2c3c(nc4c2cccc4)cc(Nc2ccc(Cl)cc2)c(NC(C)C)c3)cc1
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	11.2549 ± 0.0019 Å
b	20.816 ± 0.003 Å
c	12.519 ± 0.002 Å
α	90°
β	103.413 ± 0.017°
γ	90°
Cell volume	2853 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2043
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
179607 (current)	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.	4507127.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507127.cif
71973	2013-01-21	cif/ Adding structures of 4507127 via cif-deposit CGI script.	4507127.cif