Information card for entry 4513181

Structure parameters

• Chemical name: Bis diiodomethane bis tetrakis-(4-iodophenyl)ethylene
• Formula: C27 H18 I6
• Calculated formula: C27 H18 I6
• SMILES: Ic1ccc(cc1)C(=C(c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1.ICI
• 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: 21.227 ± 0.004 Å
• b: 9.881 ± 0.002 Å
• c: 29.653 ± 0.006 Å
• α: 90°
• β: 103.04 ± 0.03°
• γ: 90°
• Cell volume: 6059 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1512
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.2724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No