Information card for entry 7229345

Structure parameters

• Chemical name: bis(4-bromophenyl)fumaronitrile
• Formula: C16 H8 Br2 N2
• Calculated formula: C16 H8 Br2 N2
• SMILES: Brc1ccc(cc1)C(=C(C#N)\c1ccc(Br)cc1)\C#N
• Title of publication: Polymorphism in crystals of bis(4-bromophenyl)fumaronitrile through vapour phase growth
• Authors of publication: Jensen, Torsten T.; Potticary, Jason; Terry, Lui R.; Bruce Macdonald, Hannah E.; Brandenburg, Jan Gerit; Hall, Simon R.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.8318 ± 0.0002 Å
• b: 9.3958 ± 0.0003 Å
• c: 10.5371 ± 0.0003 Å
• α: 87.814 ± 0.002°
• β: 70.834 ± 0.001°
• γ: 74.15 ± 0.002°
• Cell volume: 703.43 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0188
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No