Crystallography Open Database

Information card for entry 7212172

Preview

Coordinates	7212172.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Salicylamide
Formula	C7 H7 N O2
Calculated formula	C7 H7 N O2
SMILES	NC(=O)c1c(O)cccc1
Title of publication	High-pressure polymorphism in salicylamide
Authors of publication	Johnstone, Russell D. L.; Lennie, Alistair R.; Parker, Stewart F.; Parsons, Simon; Pidcock, Elna; Richardson, Patricia R.; Warren, John E.; Wood, Peter A.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	1065
a	12.3706 ± 0.0007 Å
b	4.7918 ± 0.0003 Å
c	18.398 ± 0.003 Å
α	90°
β	94.078 ± 0.008°
γ	90°
Cell volume	1087.8 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	4000000 kPa
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for all reflections	0.1193
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.9982
Diffraction radiation wavelength	0.4754 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7212172.cif
92678	2014-01-12	cif/ Adding structures of 7212169, 7212170, 7212171, 7212172, 7212173, 7212174 via cif-deposit CGI script.	7212172.cif