Information card for entry 7121334

Structure parameters

• Common name: 4-bromobenzonitrile
• Chemical name: 4-bromobenzonitrile
• Formula: C7 H4 Br N
• Calculated formula: C7 H4 Br N
• Title of publication: Hand-twistable plastically deformable crystals of a rigid small organic molecule.
• Authors of publication: Alimi, Lukman O.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 2994 - 2997
• a: 9.531 ± 0.002 Å
• b: 8.5593 ± 0.0018 Å
• c: 4.1352 ± 0.0009 Å
• α: 90°
• β: 90.295 ± 0.003°
• γ: 90°
• Cell volume: 337.34 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No