Crystallography Open Database

Information card for entry 4500308

Preview

Coordinates	4500308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N3 O7
Calculated formula	C14 H11 N3 O7
SMILES	c1(cc(cc(c1)C(=O)O)N(=O)=O)N(=O)=O.c1(C(=O)N)ccccc1
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	8.4617 ± 0.0018 Å
b	10.738 ± 0.002 Å
c	16.049 ± 0.003 Å
α	90°
β	99.334 ± 0.007°
γ	90°
Cell volume	1438.9 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0529
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for all reflections	0.098
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	0.9018
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.	4500308.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500308.cif
34441	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500305, 4500306, 4500307, 4500308, 4500309 via cif-deposit CGI script.	4500308.cif