Crystallography Open Database

Information card for entry 4510098

Preview

Coordinates	4510098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O3
Calculated formula	C13 H10 N2 O3
SMILES	c1(ccc(cc1)C(=O)O)O.c1cc(ccn1)C#N
Title of publication	Combinatorial Exploration of the Structural Landscape of Acid‒Pyridine Cocrystals
Authors of publication	Mukherjee, Arijit; Desiraju, Gautam R.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1375
a	7.279 ± 0.004 Å
b	11.601 ± 0.006 Å
c	13.669 ± 0.007 Å
α	90°
β	100.809 ± 0.008°
γ	90°
Cell volume	1133.8 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510098.cif
106331	2014-03-15	cif/ Adding structures of 4510097, 4510098, 4510099, 4510100, 4510101, 4510102, 4510103, 4510104, 4510105, 4510106, 4510107, 4510108, 4510109, 4510110, 4510111, 4510112, 4510113 via cif-deposit CGI script.	4510098.cif