Information card for entry 1529286

Structure parameters

• Formula: C60 H64 O6 P2
• Calculated formula: C60 H64 O6 P2
• SMILES: P12(=O)c3c(Oc4c1cc(cc4)C(C)(C)C)c1Oc4c(P5(=O)c1c(Oc1c5cc(cc1)C(C)(C)C)c3Oc1c2cc(C(C)(C)C)cc1)cc(C(C)(C)C)cc4.Cc1ccccc1.Cc1ccccc1
• Title of publication: Twofold fused concave hosts containing two phosphorus atoms: modules for the sandwich-type encapsulation of fullerenes in variable cavities
• Authors of publication: Yamamura, Masaki; Hongo, Daigo; Nabeshima, Tatsuya
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6373
• a: 11.135 ± 0.002 Å
• b: 11.644 ± 0.003 Å
• c: 12.132 ± 0.003 Å
• α: 97.161 ± 0.002°
• β: 111.866 ± 0.002°
• γ: 112.432 ± 0.002°
• Cell volume: 1282.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No