Information card for entry 4120078

Structure parameters

• Formula: C139 H122 Br12 Cl14 N12 O12
• Calculated formula: C139 H121.92 Br12 Cl14.04 N12 O12
• Title of publication: Dodecaamide Cages: Organic 12-Arm Building Blocks for Supramolecular Chemistry
• Authors of publication: Jamie L. Culshaw; Ge Cheng; Marc Schmidtmann; Tom Hasell; Ming Liu; Dave J. Adams; Andrew I. Cooper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10007 - 10010
• a: 19.7269 ± 0.0004 Å
• b: 19.7269 ± 0.0004 Å
• c: 19.7269 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7676.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No