Information card for entry 1529288

Structure parameters

• Formula: C152 H96 O12 P4
• Calculated formula: C152 H96 O12 P4
• SMILES: P12(=O)c3cc(C(C)(C)C)ccc3Oc3c1c(Oc1c2cc(cc1)C(C)(C)C)c1Oc2c(P4(=O)c1c3Oc1ccc(C(C)(C)C)cc41)cc(C(C)(C)C)cc2.P12(=O)c3cc(C(C)(C)C)ccc3Oc3c2c(Oc2ccc(C(C)(C)C)cc12)c1Oc2c(P4(=O)c5c(Oc3c14)ccc(c5)C(C)(C)C)cc(C(C)(C)C)cc2.c12c3c4c5c6c7c8c(c9c%10c%11c%12c%13c9c1c1c9c3c3c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c7c7c6c6c4c3c3c%15c%17c4c(c7c%22c%194)c63)c(c8%10)c%21c%11c3c%20c%18c4c(c%123)c(c(c%164)c9%14)c%131)c25
• 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: 24.148 ± 0.008 Å
• b: 23.858 ± 0.008 Å
• c: 22.983 ± 0.008 Å
• α: 90°
• β: 117.759 ± 0.004°
• γ: 90°
• Cell volume: 11717 ± 7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1705
• Residual factor for significantly intense reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.3361
• Weighted residual factors for all reflections included in the refinement: 0.3457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No