Information card for entry 4508487

Structure parameters

• Formula: C112.75 H139 N20 O10.75
• Calculated formula: C112.75 H108 N20 O10.75
• 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: 18.6118 ± 0.0015 Å
• b: 34.059 ± 0.003 Å
• c: 37.687 ± 0.003 Å
• α: 67.605 ± 0.002°
• β: 87.377 ± 0.002°
• γ: 75.497 ± 0.002°
• Cell volume: 21351 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No