Information card for entry 4508296

Structure parameters

• Chemical name: PC-4-45-11 1-I-4-(4-Br-F4-phenyl)-F4-benzene, 1-[(4-pyridyl)methyl]-5,6-dimethylbenzimidazole
• Formula: C27 H15 Br F8 I N3
• Calculated formula: C27 H15 Br F8 I N3
• Title of publication: Establishing a Hierarchy of Halogen Bonding by Engineering Crystals without Disorder
• Authors of publication: Aaker Christer B.; Chopade, Prashant D.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4145
• a: 9.1185 ± 0.0007 Å
• b: 10.8775 ± 0.0009 Å
• c: 13.8025 ± 0.0011 Å
• α: 80.633 ± 0.003°
• β: 71.005 ± 0.003°
• γ: 83.608 ± 0.004°
• Cell volume: 1274.71 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No