Crystallography Open Database

Information card for entry 8105732

Preview

Coordinates	8105732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 N3 O3
Calculated formula	C8 H5 N3 O3
Title of publication	Crystal structure of 5-nitroquinazolin-4(3H)-one, C8H5N3O3
Authors of publication	Shi, Lei; Wang, Yu-Jiang; An, Jun-Chao; Li, Bin; Hu, Ji
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	3
Pages of publication	493 - 495
a	9.1778 ± 0.0016 Å
b	7.027 ± 0.001 Å
c	12.518 ± 0.002 Å
α	90°
β	92.93 ± 0.006°
γ	90°
Cell volume	806.3 ± 0.2 Å³
Cell temperature	297.98 K
Ambient diffraction temperature	297.98 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	0.0753
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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