Crystallography Open Database

Information card for entry 1505173

Preview

Coordinates	1505173.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-[(1-benzimidazolyl)methyl]-3-[(1-pyrazolyl)methyl]benzene (3,5-diNO2PhCOOH)2
Formula	C32 H24 N8 O12
Calculated formula	C32 H24 N8 O12
SMILES	n1(c[nH+]c2ccccc12)Cc1cc(ccc1)Cn1nccc1.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1.c1(N(=O)=O)cc(C(=O)[O-])cc(N(=O)=O)c1
Title of publication	Cocrystal or Salt: Does It Really Matter?
Authors of publication	Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	317
a	9.7657 ± 0.0006 Å
b	11.7691 ± 0.0007 Å
c	14.0803 ± 0.0009 Å
α	86.227 ± 0.001°
β	74.163 ± 0.001°
γ	86.202 ± 0.001°
Cell volume	1551.53 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505173.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505173.cif
45390	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505170, 1505171, 1505172, 1505173 via cif-deposit CGI script.	1505173.cif