Crystallography Open Database

Information card for entry 1505172

Preview

Coordinates	1505172.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	MF-34-33 3-(4-pyridyl)pyrazole, (Me5-PhCOOH)2
Formula	C32 H39 N3 O4
Calculated formula	C32 H39 N3 O4
SMILES	n1[nH]c(cc1)c1cc[nH+]cc1.c1(c(c(c(c(c1C)C)C)C)C)C(=O)[O-].c1(c(c(c(c(c1C)C)C)C)C)C(=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	8.8864 ± 0.0005 Å
b	11.9875 ± 0.0007 Å
c	13.7015 ± 0.0008 Å
α	99.38 ± 0.001°
β	93.191 ± 0.001°
γ	107.556 ± 0.001°
Cell volume	1364.42 ± 0.14 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	0.0788
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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.	1505172.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505172.cif
45390	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505170, 1505171, 1505172, 1505173 via cif-deposit CGI script.	1505172.cif