Information card for entry 7121787

Structure parameters

• Formula: C13 H8 Br2 O2
• Calculated formula: C13 H8 Br2 O2
• Title of publication: Trimorphs of 4-bromophenyl 4-bromobenzoate. Elastic, brittle, plastic.
• Authors of publication: Saha, Subhankar; Desiraju, Gautam R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 49
• Pages of publication: 6348 - 6351
• a: 7.859 ± 0.005 Å
• b: 6.118 ± 0.004 Å
• c: 24.872 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1195.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No