Crystallography Open Database

Information card for entry 2108850

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Structure parameters

Formula	C6 H3 Br3
Calculated formula	C6 H3 Br3
SMILES	Brc1c(Br)cc(Br)cc1
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	29.408 ± 0.003 Å
b	79.439 ± 0.006 Å
c	3.9865 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	9313 ± 1.5 Å³
Cell temperature	270 ± 0.1 K
Ambient diffraction temperature	270 ± 0.1 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1525
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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