Information card for entry 4129309

Structure parameters

• Formula: C8 Br4 O3
• Calculated formula: C8 Br4 O3
• SMILES: Brc1c(Br)c(Br)c(Br)c2C(=O)OC(=O)c12
• 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: 12.5164 ± 0.0009 Å
• b: 6.0894 ± 0.0004 Å
• c: 13.3977 ± 0.001 Å
• α: 90°
• β: 90.122 ± 0.0011°
• γ: 90°
• Cell volume: 1021.14 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0186
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No