Crystallography Open Database

Information card for entry 7202798

7202797 << 7202798 >> 7202799

Preview

Coordinates	7202798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cl6 N2 O3
Calculated formula	C12 H16 Cl6 N2 O3
SMILES	[Cl-].Clc1c(cc(c(c1)c1cc(c(cc1Cl)[NH3+])Cl)Cl)[NH3+].O.O.[Cl-].O
Title of publication	Structural consequences of benzidine dihydrochloride substitution in the solid state
Authors of publication	Dobrzycki, Lukasz; Woźniak, Krzysztof
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	11
Pages of publication	1029
a	14.938 ± 0.002 Å
b	5.2272 ± 0.0008 Å
c	13.1403 ± 0.0016 Å
α	90°
β	109.792 ± 0.013°
γ	90°
Cell volume	965.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0504
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	0.789
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
180358 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/27.	7202798.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202798.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202798.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7202798.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202798.cif