Information card for entry 4513179

Structure parameters

• Chemical name: Tetrakis-(4-bromophenyl) ethylene
• Formula: C26 H16 Br4
• Calculated formula: C26 H16 Br4
• SMILES: Brc1ccc(cc1)C(=C(c1ccc(Br)cc1)c1ccc(Br)cc1)c1ccc(Br)cc1
• Title of publication: Halogen Bonding in Host‒Guest Compounds: Structures and Kinetics of Enclathration and Desolvation
• Authors of publication: Amombo Noa, Francoise M.; Bourne, Susan A.; Nassimbeni, Luigi R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3271
• a: 20.5197 ± 0.0006 Å
• b: 9.7865 ± 0.0003 Å
• c: 24.0043 ± 0.0008 Å
• α: 90°
• β: 91.598 ± 0.001°
• γ: 90°
• Cell volume: 4818.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No