Crystallography Open Database

Information card for entry 7207601

7207600 << 7207601 >> 7207602

Preview

Coordinates	7207601.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SF355 4-pyridyl-CONH-N=CH-2-pyridyl, 2,4-difluorobenzoic acid hydrate
Formula	C19 H16 F2 N4 O4.1
Calculated formula	C19 H16 F2 N4 O4.1
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	7.4376 ± 0.0002 Å
b	12.3798 ± 0.0004 Å
c	39.348 ± 0.0011 Å
α	90°
β	93.396 ± 0.002°
γ	90°
Cell volume	3616.64 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7207601.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207601.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.	7207601.cif