Crystallography Open Database

Information card for entry 8105170

Preview

Coordinates	8105170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 Br N O2
Calculated formula	C6 H4 Br N O2
Title of publication	The crystal structure of 2-bromoisonicotinic acid, C6H4BrNO2
Authors of publication	Jia, Hua-Li; Zhou, Juan; Wang, Xin; Zhao, Hui; Feng, Bo-Fang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	3
Pages of publication	555 - 556
a	11.9715 ± 0.0014 Å
b	7.5753 ± 0.0007 Å
c	7.4498 ± 0.0008 Å
α	90°
β	102.302 ± 0.004°
γ	90°
Cell volume	660.09 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0438
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.0345
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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