Information card for entry 4508488

Structure parameters

• Formula: C196 H196 N20 O12
• Calculated formula: C195.5 H156 N20 O10
• Title of publication: Shape Prediction for Supramolecular Organic Nanostructures: [4 + 4] Macrocyclic Tetrapods
• Authors of publication: Briggs, Michael E.; Jelfs, Kim E.; Chong, Samantha Y.; Lester, Catherine; Schmidtmann, Marc; Adams, Dave J.; Cooper, Andrew I.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 4993
• a: 25.5517 ± 0.0015 Å
• b: 12.7178 ± 0.0007 Å
• c: 26.1062 ± 0.0015 Å
• α: 90°
• β: 93.196 ± 0.002°
• γ: 90°
• Cell volume: 8470.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No