Crystallography Open Database

Information card for entry 1505170

Preview

Coordinates	1505170.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{1[(1-benzimidazolyl)methyl]-4[(1-pyrazolyl)methyl]benzene}2, succinic acid
Formula	C40 H38 N8 O4
Calculated formula	C40 H38 N8 O4
SMILES	c1ccc2c(c1)n(cn2)Cc1ccc(cc1)Cn1cccn1.c1ccc2c(c1)n(cn2)Cc1ccc(cc1)Cn1cccn1.OC(=O)CCC(=O)O
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	5.6367 ± 0.0004 Å
b	32.91 ± 0.003 Å
c	9.4476 ± 0.0007 Å
α	90°
β	102.342 ± 0.006°
γ	90°
Cell volume	1712.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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.	1505170.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505170.cif
45390	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505170, 1505171, 1505172, 1505173 via cif-deposit CGI script.	1505170.cif