Crystallography Open Database

Information card for entry 4121330

Preview

Coordinates	4121330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 N8 O7
Calculated formula	C32 H32 N8 O7
SMILES	O=C(N)c1cnccc1.O=C(N)c1cnccc1.O=C(N)c1cnccc1.O=C(N)c1cnccc1.O[C@H](c1ccccc1)C(=O)O
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	6.081 ± 0.0007 Å
b	34.245 ± 0.004 Å
c	7.4405 ± 0.0009 Å
α	90°
β	99.28 ± 0.009°
γ	90°
Cell volume	1529.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121330.cif
107534	2014-03-20	cif/ Adding structures of 4121330 via cif-deposit CGI script.	4121330.cif