Crystallography Open Database

Information card for entry 8104608

Preview

Coordinates	8104608.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 3-bromopicolinic acid, C6H4BrNO2
Authors of publication	Huang, Guang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1363 - 1365
a	14.3975 ± 0.0012 Å
b	7.5773 ± 0.0007 Å
c	12.25 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1336.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.99 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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