Crystallography Open Database

Information card for entry 7202609

7202608 << 7202609 >> 7202610

Preview

Coordinates	7202609.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1a
Chemical name	nicotinamide-D-mandelic acid (1/1)
Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	O=C(N)c1cccnc1.OC(=O)[C@H](O)c1ccccc1
Title of publication	Cocrystal architecture and properties: design and building of chiral and racemic structures by solid‒solid reactions
Authors of publication	Friščić, Tomislav; Jones, William
Journal of publication	Faraday Discussions
Year of publication	2007
Journal volume	136
Pages of publication	167
a	32.6557 ± 0.0009 Å
b	5.4751 ± 0.001 Å
c	14.9264 ± 0.0005 Å
α	90°
β	99.4 ± 0.001°
γ	90°
Cell volume	2632.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
180357 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/26.	7202609.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202609.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202609.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202609.cif