Crystallography Open Database

Information card for entry 4507125

Preview

Structure parameters

Formula	C30 H28 Cl2 N4 O
Calculated formula	C30 H28 Cl2 N4 O
SMILES	Clc1ccc(n2c3c(nc4c2cccc4)cc(Nc2ccc(Cl)cc2)c(=NC(C)C)c3)cc1.O=C(C)C
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	10.0842 ± 0.0013 Å
b	12.0695 ± 0.0016 Å
c	12.6613 ± 0.0016 Å
α	75.278 ± 0.002°
β	66.588 ± 0.002°
γ	69.051 ± 0.002°
Cell volume	1309.3 ± 0.3 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	0.057
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4507125.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.	4507125.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507125.cif
71971	2013-01-21	cif/ Adding structures of 4507125 via cif-deposit CGI script.	4507125.cif