Information card for entry 4513182

Structure parameters

• Chemical name: Tris diiodomethane bis tetrakis-(4-bromophenyl)ethylene
• Formula: C27.5 H19 Br4 I3
• Calculated formula: C27.5 H19 Br4 I3
• SMILES: ICI.ICI.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: 25.4217 ± 0.0018 Å
• b: 9.5847 ± 0.0006 Å
• c: 25.8099 ± 0.0017 Å
• α: 90°
• β: 103.462 ± 0.001°
• γ: 90°
• Cell volume: 6116 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0997
• 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