Information card for entry 4513180

Structure parameters

• Chemical name: Bis methyl iodide tetrakis-(4-bromophenyl)ethylene
• Formula: C28 H22 Br4 I2
• Calculated formula: C28 H22 Br4 I2
• SMILES: Brc1ccc(C(=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.IC.IC
• 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: 9.3728 ± 0.0019 Å
• b: 14.762 ± 0.003 Å
• c: 21.871 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3026.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1963
• 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: No
• Has Fobs: No