Crystallography Open Database

Information card for entry 8107562

Preview

Coordinates	8107562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H5 N O4
Calculated formula	C10 H5 N O4
SMILES	C1(=O)C=CC(=O)c2c(cccc12)N(=O)=O
Title of publication	The crystal structure of 5-nitronaphthoquinone, C10H5NO4
Authors of publication	Barrientos, Claudio; Galdámez, Antonio; Moris, Silvana
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	787 - 789
a	9.2564 ± 0.0008 Å
b	11.0464 ± 0.0009 Å
c	14.8016 ± 0.0012 Å
α	110.132 ± 0.002°
β	106.157 ± 0.003°
γ	94.77 ± 0.003°
Cell volume	1337.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.0358
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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