Information card for entry 4120080

Structure parameters

• Formula: C199.5 H259.5 Cl58.5 N12 O12
• Calculated formula: C200.15 H258.75 Cl58.2 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: 33.479 ± 0.003 Å
• b: 33.479 ± 0.003 Å
• c: 42.914 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 48100 ± 8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.3268
• Weighted residual factors for all reflections included in the refinement: 0.3497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.529
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No