Information card for entry 4129313

Structure parameters

• Formula: C32 H12 Br4 O3
• Calculated formula: C32 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: 7.8361 ± 0.0005 Å
• b: 9.6699 ± 0.0007 Å
• c: 15.7801 ± 0.0011 Å
• α: 90°
• β: 90.242 ± 0.001°
• γ: 90°
• Cell volume: 1195.72 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No