Crystallography Open Database

Information card for entry 8103235

Preview

Coordinates	8103235.cif

Structure parameters

Common name	4-Nitrobenzyl chloride
Chemical name	1-Chloromethyl-nitrobenzene
Formula	C7 H6 Cl N O2
Calculated formula	C7 H6 Cl N O2
SMILES	ClCc1ccc(N(=O)=O)cc1
Title of publication	Refinement of the crystal structure of 1-chloro-methylnitrobenzene, C7H6ClNO2, at 200 K
Authors of publication	Richard Betz; Michael Britten-Kelly; Cedric McCleland; Eric Hosten
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	583
a	4.7452 ± 0.0017 Å
b	6.412 ± 0.003 Å
c	24.781 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	754 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103235.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103235.cif
32577	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103235 via cif-deposit CGI script.	8103235.cif