Crystallography Open Database

Information card for entry 8107587

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Coordinates	8107587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 N O6
Calculated formula	C8 H5 N O6
Title of publication	The crystal structure of nitroterephthalic acid, C8H5NO6
Authors of publication	Bourletidis How, Jeraldine Maire; Lemmerer, Andreas; Smith, Mark G.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	875 - 876
a	12.8112 ± 0.0009 Å
b	11.7614 ± 0.0008 Å
c	11.1954 ± 0.0008 Å
α	90°
β	100.726 ± 0.003°
γ	90°
Cell volume	1657.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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