Information card for entry 4129315

Structure parameters

• Formula: C28 H12 Br4 O3
• Calculated formula: C28 H12 Br4 O3
• Title of publication: Molecular motion, dielectric response, and phase transition of charge-transfer crystals: acquired dynamic and dielectric properties of polar molecules in crystals.
• Authors of publication: Harada, Jun; Ohtani, Masaki; Takahashi, Yukihiro; Inabe, Tamotsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 13
• Pages of publication: 4477 - 4486
• a: 10.0091 ± 0.0008 Å
• b: 10.0755 ± 0.0008 Å
• c: 12.5454 ± 0.001 Å
• α: 85.0856 ± 0.0013°
• β: 73.6923 ± 0.0012°
• γ: 69.0129 ± 0.0012°
• Cell volume: 1133.55 ± 0.16 ų
• Cell temperature: 265 K
• Ambient diffraction temperature: 265 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No