Crystallography Open Database

Information card for entry 8105322

Preview

Coordinates	8105322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Br N O3
Calculated formula	C6 H6 Br N O3
Title of publication	The crystal structure of 5-bromopicolinic acid monohydrate, C6H6BrNO3
Authors of publication	Cai, Bin; Zhu, Meng-En; Bai, Xin; Lin, Yan-Ru; Guo, Qian-Qian; Meng, Yu-Ning
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	895 - 896
a	7.0407 ± 0.0005 Å
b	7.1597 ± 0.0006 Å
c	8.3808 ± 0.0007 Å
α	75.844 ± 0.004°
β	76.306 ± 0.004°
γ	67.504 ± 0.004°
Cell volume	373.61 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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