Crystallography Open Database

Information card for entry 8105201

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Coordinates	8105201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 N3 O2
Calculated formula	C4 H5 N3 O2
Title of publication	The crystal structure of 1-methyl-2-nitroimidazole, C4H5N3O2
Authors of publication	Qiao, Yanan; Yuan, Jun; Wan, Changyuan; Li, Yuexia; Wang, Yong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	2
Pages of publication	269 - 270
a	4.0668 ± 0.0013 Å
b	11.198 ± 0.004 Å
c	6.137 ± 0.002 Å
α	90°
β	97.033 ± 0.011°
γ	90°
Cell volume	277.38 ± 0.16 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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