Information card for entry 7121788

Structure parameters

• Formula: C13 H8 Br2 O2
• Calculated formula: C13 H8 Br1.9995 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: 3.8549 ± 0.0009 Å
• b: 11.732 ± 0.002 Å
• c: 27.48 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No