Crystallography Open Database

Information card for entry 1519837

1519836 << 1519837 >> 1519838

Preview

Coordinates	1519837.cif

Structure parameters

Formula	C13 H12 N2 O4
Calculated formula	C13 H12 N2 O4
SMILES	C(=O)(c1c(cccc1)O)O.C(=O)(c1cnccc1)N
Title of publication	2-Hydroxy-benzoic acid nicotinamide
Authors of publication	Berry, D.; Blagden, N.; Coles, Simon J.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	295
a	11.0751 ± 0.0002 Å
b	4.9441 ± 0.0001 Å
c	22.847 ± 0.0005 Å
α	90°
β	97.556 ± 0.001°
γ	90°
Cell volume	1240.16 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519837.cif
137139	2015-05-21	cif/ Adding structures of 1519837 via cif-deposit CGI script.	1519837.cif