Crystallography Open Database

Information card for entry 4339511

Preview

Coordinates	4339511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4-dinitrophenyl mesylate
Formula	C7 H6 N2 O7 S
Calculated formula	C7 H6 N2 O7 S
SMILES	c1(cc(c(cc1)N(=O)=O)N(=O)=O)OS(=O)(=O)C
Title of publication	Electronic structure of the sulfonyl and phosphonyl groups: a computational and crystallographic study.
Authors of publication	Denehy, Emma; White, Jonathan M.; Williams, Spencer J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8871 - 8886
a	8.9498 ± 0.0007 Å
b	14.7161 ± 0.0012 Å
c	7.7765 ± 0.0006 Å
α	90°
β	103.312 ± 0.001°
γ	90°
Cell volume	996.69 ± 0.14 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.0371
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
179498 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/95.	4339511.cif
117358	2014-06-14	cif/ Adding structures of 4339510, 4339511, 4339512, 4339513, 4339514, 4339515, 4339516, 4339517 via cif-deposit CGI script.	4339511.cif