Crystallography Open Database

Information card for entry 8105353

Preview

Coordinates	8105353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H3 F2 N O2
Calculated formula	C6 H3 F2 N O2
Title of publication	The crystal structure of 3,5-difluoroisonicotinic acid, C6H3F2NO2
Authors of publication	Zeng, Yan; Du, Chao-Jun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	989 - 990
a	6.805 ± 0.001 Å
b	6.8443 ± 0.0009 Å
c	12.7196 ± 0.0014 Å
α	90°
β	94.562 ± 0.004°
γ	90°
Cell volume	590.54 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.99 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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