Information card for entry 7117516

Structure parameters

• Formula: C42 H21 O3 P S
• Calculated formula: C42 H21 O3 P S
• SMILES: S=P12c3c4Oc5c1c(Oc1ccc(c(Oc3ccc4C#Cc3ccccc3)c21)C#Cc1ccccc1)c(C#Cc1ccccc1)cc5
• 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: 10.913 ± 0.003 Å
• b: 16.97 ± 0.004 Å
• c: 17.246 ± 0.004 Å
• α: 90°
• β: 100.936 ± 0.003°
• γ: 90°
• Cell volume: 3135.8 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No