Information card for entry 4501161

Structure parameters

• Formula: C114.94 H130 Br Cl3.98 D7.14 I N6 O13.29
• Calculated formula: C114.94 H130 Br Cl3.975 D7.135 I N6 O13.29
• Title of publication: Crystallographic Implications for the Design of Halogen Bonding Anion Receptors
• Authors of publication: Kilah, Nathan L.; Wise, Matthew D.; Beer, Paul D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4565
• a: 15.3999 ± 0.0008 Å
• b: 16.441 ± 0.0009 Å
• c: 23.9879 ± 0.0015 Å
• α: 95.308 ± 0.003°
• β: 99.302 ± 0.003°
• γ: 107.478 ± 0.004°
• Cell volume: 5652.4 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1551
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections: 0.2955
• Weighted residual factors for significantly intense reflections: 0.2602
• Weighted residual factors for all reflections included in the refinement: 0.2954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9557
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No