Information card for entry 7050167

Structure parameters

• Formula: C60 H68 N2 O7 S4
• Calculated formula: C60 H68 N2 O7 S4
• Title of publication: (Thia)calix[4]arene‒porphyrin conjugates: novel receptors for fullerene complexation with C70 over C60 selectivity
• Authors of publication: Miroslav Dudič; Pavel Lhoták; Ivan Stibor; Hana Petříčková; Kamil Lang
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 85 - 90
• a: 18.037 ± 0.003 Å
• b: 17.973 ± 0.002 Å
• c: 19.697 ± 0.002 Å
• α: 90.007 ± 0.009°
• β: 112.25 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 5909.9 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.3075
• Residual factor for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections: 0.2003
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1699
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No