Crystallography Open Database

Information card for entry 4506511

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Structure parameters

Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	O=C(N)c1cnccc1.O=C(O)[C@H](O)c1ccccc1
Title of publication	Formation Enthalpies and Polymorphs of Nicotinamide–R-Mandelic Acid Co-Crystals
Authors of publication	Zhang, Si-Wei; Guzei, Ilia A.; de Villiers, Melgardt M.; Yu, Lian; Krzyzaniak, Joseph F.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	4090
a	5.2406 ± 0.0003 Å
b	10.0477 ± 0.0006 Å
c	12.6006 ± 0.0007 Å
α	90°
β	95.678 ± 0.004°
γ	90°
Cell volume	660.24 ± 0.07 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	0.0472
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506511.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4506511.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506511.cif
66198	2012-09-09	cif/ Adding structures of 4506511 via cif-deposit CGI script.	4506511.cif