Crystallography Open Database

Information card for entry 2107965

Preview

Coordinates	2107965.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-nitroimidazole
Formula	C3 H3 N3 O2
Calculated formula	C3 H3 N3 O2
SMILES	c1(N(=O)=O)ncc[nH]1
Title of publication	Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study
Authors of publication	Kalaiarasi, Chinnasamy; Pavan, Mysore S.; Kumaradhas, Poomani
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	775 - 786
a	7.3215 ± 0.0001 Å
b	9.8106 ± 0.0001 Å
c	6.7539 ± 0.0001 Å
α	90°
β	115.71 ± 0.002°
γ	90°
Cell volume	437.095 ± 0.012 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
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	0.034
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.635
Diffraction radiation probe	x-ray
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
186840 (current)	2016-09-30	cif/ hkl/ Adding structures of 2107965 via cif-deposit CGI script.	2107965.cif