Crystallography Open Database

Information card for entry 4339516

Preview

Coordinates	4339516.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-nitrobenzyl mesylate
Formula	C8 H9 N O5 S
Calculated formula	C8 H9 N O5 S
SMILES	C(c1ccc(cc1)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	5.6017 ± 0.0005 Å
b	7.914 ± 0.0006 Å
c	11.5595 ± 0.0009 Å
α	72.524 ± 0.001°
β	83.075 ± 0.001°
γ	82.338 ± 0.001°
Cell volume	482.68 ± 0.07 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4339516.cif
117358	2014-06-14	cif/ Adding structures of 4339510, 4339511, 4339512, 4339513, 4339514, 4339515, 4339516, 4339517 via cif-deposit CGI script.	4339516.cif