Information card for entry 7117519

Structure parameters

• Formula: C42 H23 O4 P
• Calculated formula: C42 H21 O4 P
• SMILES: O1c2c(ccc3c2P2c4c(Oc5c2c(O3)c(cc5)C#Cc2ccccc2)c(ccc14)C#Cc1ccccc1)C#Cc1ccccc1.O
• 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: 20.785 ± 0.007 Å
• b: 20.785 ± 0.007 Å
• c: 4.1189 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1541 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No