Information card for entry 7117521

Structure parameters

• Formula: C231 H87 Cl9 O12 P4 S4
• Calculated formula: C231 H87 Cl9 O12 P4 S4
• SMILES: P12(=S)c3c4Oc5c2c(Oc2c1c(Oc3ccc4C#Cc1ccccc1)c(C#Cc1ccccc1)cc2)c(cc5)C#Cc1ccccc1.P12(=S)c3c4Oc5c1c(Oc1c2c(Oc3ccc4C#Cc2ccccc2)c(C#Cc2ccccc2)cc1)c(cc5)C#Cc1ccccc1.P12(=S)c3c4Oc5c1c(Oc1c2c(Oc3ccc4C#Cc2ccccc2)c(C#Cc2ccccc2)cc1)c(C#Cc1ccccc1)cc5.P12(=S)c3c4Oc5c2c(Oc2c1c(Oc3ccc4C#Cc1ccccc1)c(C#Cc1ccccc1)cc2)c(cc5)C#Cc1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.c12c3c4c5c6c7c8c9c%10c%11c%12c%13c(c(c26)c8%11)c1c1c2c3c3c6c8c%11c%14c%15c%16c%17c(c%12c%12c%16c%14c(c1c%13%12)c28)c%10c1c2c8c%10c%12c%13c%14c(c%11c6c%13c(c%12c5c7c%10c92)c43)c%15c(c%171)c8%14
• Title of publication: Tuning the depth of bowl-shaped phosphine hosts: capsule and pseudo-cage architectures in host-guest complexes with C60 fullerene
• Authors of publication: Masaki Yamamura; Kimiya Sukegawa; Tatsuya Nabeshima
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 12080
• a: 31.8128 ± 0.0015 Å
• b: 31.8128 ± 0.0015 Å
• c: 16.4343 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16632.4 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.2095
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.2623
• Weighted residual factors for all reflections included in the refinement: 0.2979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No