Crystallography Open Database

Information card for entry 2002990

2002989 << 2002990 >> 2002991

Preview

Coordinates	2002990.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-methyl-5-nitroaniline
Formula	C7 H8 N2 O2
Calculated formula	C7 H8 N2 O2
SMILES	c1(c(ccc(c1)N(=O)=O)C)N
Title of publication	Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K
Authors of publication	Ellena, Javier; Goeta, Andrés E.; Howard, Judith A. K.; Wilson, Chick C.; Autino, Juan C.; Punte, Graciela
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	209 - 215
a	9.369 ± 0.002 Å
b	5.563 ± 0.001 Å
c	13.626 ± 0.003 Å
α	90°
β	92.36 ± 0.03°
γ	90°
Cell volume	709.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for all reflections	0.1544
Weighted residual factors for significantly intense reflections	0.1544
Goodness-of-fit parameter for all reflections	1.137
Goodness-of-fit parameter for significantly intense reflections	1.137
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.