Crystallography Open Database

Information card for entry 8107612

Preview

Coordinates	8107612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N4 O2
Calculated formula	C4 H6 N4 O2
Title of publication	The crystal structure of 5-amino-1-methyl-4-nitroimidazole, C4H6O2N4
Authors of publication	Cai, Cao; Yumin, Yan; Zhiwei, Wen; Pengbao, Lian; Jianlong, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	963 - 964
a	14.6016 ± 0.0014 Å
b	6.2077 ± 0.0006 Å
c	12.9876 ± 0.0011 Å
α	90°
β	100.742 ± 0.003°
γ	90°
Cell volume	1156.6 ± 0.19 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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