Crystallography Open Database

Information card for entry 8107258

Preview

Coordinates	8107258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 O6
Calculated formula	C12 H10 N2 O6
Title of publication	Crystal structure of 3-(1,3-dinitropropan-2-yl)-4H-chromen-4-one, C12H10N2O6
Authors of publication	Li, Wu-Wu; Zheng, Min-Yan; Han, Ning-Ning; Yang, Meng; Li, Jiao; Cao, Sha-Sha
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	939 - 940
a	14.6017 ± 0.001 Å
b	6.8095 ± 0.0004 Å
c	13.0101 ± 0.0008 Å
α	90°
β	113.075 ± 0.007°
γ	90°
Cell volume	1190.1 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0506
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0976
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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