Crystallography Open Database

Information card for entry 7203568

7203567 << 7203568 >> 7203569

Preview

Coordinates	7203568.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4-bis((1-pyrazolyl)methyl)benzene, (3,5-dinitrobenzoic acid)2
Chemical name	1,4-bis[(1-pyrazolyl)methyl]benzene, (3,5-dinitrobenzoic acid)2
Formula	C28 H22 N8 O12
Calculated formula	C28 H22 N8 O12
SMILES	c1ccn(Cc2ccc(cc2)Cn2cccn2)n1.c1(C(=O)O)cc(cc(c1)N(=O)=O)N(=O)=O.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)O
Title of publication	Improving success rate of hydrogen-bond driven synthesis of co-crystals
Authors of publication	Christer B. Aakeröy; John Desper; Meg E. Fasulo
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	8
Pages of publication	586
a	12.526 ± 0.003 Å
b	10.179 ± 0.002 Å
c	12.332 ± 0.003 Å
α	90°
β	115.038 ± 0.004°
γ	90°
Cell volume	1424.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
180366 (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 7/20/35.	7203568.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203568.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203568.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.	7203568.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203568.cif