Information card for entry 1504396

Structure parameters

• Common name: bromoform
• Chemical name: tribromomethane
• Formula: C H Br3
• Calculated formula: C H Br3
• SMILES: C(Br)(Br)Br
• Title of publication: Polar symmetry in new high-pressure phases of chloroform and bromoform.
• Authors of publication: Dziubek, Kamil F.; Katrusiak, Andrzej
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 38
• Pages of publication: 12001 - 12009
• a: 6.3229 ± 0.0015 Å
• b: 6.3229 ± 0.0015 Å
• c: 7.285 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 252.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No