Crystallography Open Database

Information card for entry 1520424

1520423 << 1520424 >> 1520425

Preview

Coordinates	1520424.cif

Structure parameters

Chemical name	2-methyl-3-nitroaniline
Formula	C7 H8 N2 O2
Calculated formula	C7 H8 N2 O2
SMILES	c1(c(c(ccc1)N(=O)=O)C)N
Title of publication	2-methyl-3-nitroaniline
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	632
a	3.8043 ± 0.0011 Å
b	12.987 ± 0.004 Å
c	14.401 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	711.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.2282
Residual factor for significantly intense reflections	0.1223
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520424.cif
138918	2015-06-08	cif/ Adding structures of 1520424 via cif-deposit CGI script.	1520424.cif