Crystallography Open Database

Information card for entry 8107599

Preview

Coordinates	8107599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N3 O3
Calculated formula	C6 H9 N3 O3
Title of publication	The crystal structure of 1-propyl-2-nitro-imidazole oxide, C6H9N3O3
Authors of publication	Jun, Yuan; Bingheng, Wu; Yong, Wang; Jianlong, Wang; Duanlin, Cao; Lizhen, Chen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	917 - 918
a	9.5584 ± 0.0004 Å
b	6.7828 ± 0.0003 Å
c	12.8337 ± 0.0006 Å
α	90°
β	103.881 ± 0.001°
γ	90°
Cell volume	807.74 ± 0.06 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.069
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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