Information card for entry 7128195

Structure parameters

• Formula: C13 H8 Br1.25 N0.75 O3.5
• Calculated formula: C13 H8 Br1.25 N0.75 O3.5
• Title of publication: Comment on "Trimorphs of 4-bromophenyl 4-bromobenzoate. Elastic, brittle, plastic" by S. Saha and G. R. Desiraju, <i>Chem. Commun.</i>, 2018, <b>54</b>, 6348.
• Authors of publication: Whittaker, Jacob J.; Brock, Aidan J.; Grosjean, Arnaud; Pfrunder, Michael C.; McMurtrie, John C.; Clegg, Jack K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 40
• Pages of publication: 4974 - 4975
• 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: 100.15 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No