Crystallography Open Database

Information card for entry 7207602

7207601 << 7207602 >> 7207603

Preview

Coordinates	7207602.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SF229 (3-pyridyl)-CONH-N=CH-(2-pyridyl), 4-nitrobenzoic acid hydrate
Formula	C19 H17 N5 O6
Calculated formula	C19 H17 N5 O6
Title of publication	The effect of water molecules in stabilizing co-crystals of active pharmaceutical ingredients
Authors of publication	Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2435
a	6.5983 ± 0.0013 Å
b	7.2343 ± 0.0014 Å
c	19.755 ± 0.004 Å
α	81.922 ± 0.011°
β	84.772 ± 0.014°
γ	80.711 ± 0.016°
Cell volume	919.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1363
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2475
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180407 (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 7/20/76.	7207602.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207602.cif
52045	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207594, 7207595, 7207596, 7207597, 7207598, 7207599, 7207600, 7207601, 7207602, 7207603, 7207604, 7207605 via cif-deposit CGI script.	7207602.cif