Crystallography Open Database

Information card for entry 4500306

Preview

Coordinates	4500306.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-nitrobenzoic acid/benzamide co-crystal
Formula	C14 H12 N2 O5
Calculated formula	C14 H12 N2 O5
SMILES	O=C(O)c1cc(ccc1)N(=O)=O.O=C(c1ccccc1)N
Title of publication	Making Benzamide Cocrystals with Benzoic Acids: The Influence of Chemical Structure.
Authors of publication	Seaton, Colin C.; Parkin, Andrew
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1502
a	16.2626 ± 0.0011 Å
b	6.8717 ± 0.0004 Å
c	11.98 ± 0.0008 Å
α	90°
β	107.429 ± 0.007°
γ	90°
Cell volume	1277.32 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0684
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
179534 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03.	4500306.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500306.cif
34441	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500305, 4500306, 4500307, 4500308, 4500309 via cif-deposit CGI script.	4500306.cif