Information card for entry 7107001

Structure parameters

• Formula: C83 H64 N6 O6
• Calculated formula: C83 H64 N6 O6
• Title of publication: Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering
• Authors of publication: Srinu Tothadi; Arijit Mukherjee; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12080
• a: 7.509 ± 0.006 Å
• b: 8.755 ± 0.006 Å
• c: 24.7 ± 0.02 Å
• α: 91.768 ± 0.012°
• β: 96.793 ± 0.014°
• γ: 93.035 ± 0.013°
• Cell volume: 1609 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1175
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No