Crystallography Open Database

Information card for entry 4507130

Preview

Coordinates	4507130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H27 Cl2 N5 O2
Calculated formula	C33 H27 Cl2 N5 O2
SMILES	Clc1ccc([n+]2c3cc(c(Nc4ccc(Cl)cc4)cc3nc3c2cccc3)NC(C)C)cc1.O=C(c1cnccc1)[O-]
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	11.6032 ± 0.0013 Å
b	15.361 ± 0.002 Å
c	18.733 ± 0.003 Å
α	111.337 ± 0.014°
β	91.28 ± 0.011°
γ	109.295 ± 0.011°
Cell volume	2896.5 ± 0.8 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	0.115
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
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.	4507130.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507130.cif
71976	2013-01-21	cif/ Adding structures of 4507130 via cif-deposit CGI script.	4507130.cif