Crystallography Open Database

Information card for entry 2102478

Preview

Structure parameters

Chemical name	4(5)-nitro-5(4)-methoxy-1H-imidazole
Formula	C4 H5 N3 O3
Calculated formula	C4 H5 N3 O3
SMILES	[nH]1cnc(OC)c1N(=O)=O
Title of publication	Two tautomers in one crystal: 4(5)-nitro-5(4)-methoxyimidazole
Authors of publication	Kubicki, Maciej
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	2
Pages of publication	191 - 196
a	7.5542 ± 0.0006 Å
b	11.3112 ± 0.0009 Å
c	13.4773 ± 0.001 Å
α	90°
β	95.92 ± 0.006°
γ	90°
Cell volume	1145.45 ± 0.15 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2102478.html