Information card for entry 7230194

Structure parameters

• Common name: 1,2,4,5-tetrabromobenzene
• Chemical name: 1,2,4,5-tetrabromobenzene
• Formula: C6 H2 Br4
• Calculated formula: C6 H2 Br4
• Title of publication: Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.
• Authors of publication: Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 8523 - 8532
• a: 4.0686 ± 0.0003 Å
• b: 11.1298 ± 0.0005 Å
• c: 9.8431 ± 0.0005 Å
• α: 90°
• β: 100.64 ± 0.006°
• γ: 90°
• Cell volume: 438.06 ± 0.04 ų
• Cell temperature: 333 ± 2 K
• Ambient diffraction temperature: 333 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No