Crystallography Open Database

Information card for entry 2108854

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Structure parameters

Formula	C6 H3 Br3
Calculated formula	C6 H3 Br3
SMILES	c1(Br)cc(Br)cc(Br)c1
Title of publication	Properties and interactions ‒ melting point of tribromobenzene isomers
Authors of publication	Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	4
a	4.03673 ± 0.00014 Å
b	13.4739 ± 0.0004 Å
c	14.1499 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	769.62 ± 0.04 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.037
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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