Information card for entry 1529287

Structure parameters

• Formula: C50 H52 Cl12 O6 P2
• Calculated formula: C50 H52 Cl12 O6 P2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.P12(=O)c3c(Oc4c1cc(cc4)C(C)(C)C)c1Oc4ccc(cc4P4(=O)c1c(Oc1c4cc(cc1)C(C)(C)C)c3Oc1c2cc(cc1)C(C)(C)C)C(C)(C)C
• 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: 12.0579 ± 0.0014 Å
• b: 17.329 ± 0.002 Å
• c: 27.445 ± 0.003 Å
• α: 90°
• β: 91.263 ± 0.001°
• γ: 90°
• Cell volume: 5733.3 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No