Crystallography Open Database

Information card for entry 4121331

Preview

Coordinates	4121331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 O3
Calculated formula	C8 H8 O3
SMILES	OC(=O)[C@H](O)c1ccccc1
Title of publication	Cocrystals of Nicotinamide and (R)-Mandelic Acid in Many Ratios with Anomalous Formation Properties
Authors of publication	Si-Wei Zhang; Michelle T. Harasimowicz; Melgardt M. de Villiers; Lian Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18981 - 18989
a	8.377 ± 0.004 Å
b	5.859 ± 0.002 Å
c	15.047 ± 0.005 Å
α	90°
β	103.08 ± 0.02°
γ	90°
Cell volume	719.4 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4121331.cif
179015	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121331.cif
107535	2014-03-20	cif/ Adding structures of 4121331 via cif-deposit CGI script.	4121331.cif