Crystallography Open Database

Information card for entry 4500305

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Structure parameters

Chemical name	salicylic acid/benzamide co-crystal
Formula	C14 H13 N O4
Calculated formula	C14 H13 N O4
SMILES	OC(=O)c1ccccc1O.O=C(N)c1ccccc1
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	5.3419 ± 0.0005 Å
b	9.5609 ± 0.0008 Å
c	23.528 ± 0.003 Å
α	90°
β	91.294 ± 0.009°
γ	90°
Cell volume	1201.3 ± 0.2 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	0.1166
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500305.cif
179534	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.	4500305.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500305.cif
34441	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500305, 4500306, 4500307, 4500308, 4500309 via cif-deposit CGI script.	4500305.cif