Information card for entry 4326728

Structure parameters

• Formula: C72 H10 O3 S2
• Calculated formula: C72 H10 O3 S2
• SMILES: C123C4(c5c6c7c1c1c8c9c7c7c6c6c%10c5c5c%11c%12c%10c%10c6c6c7c7c9c9c8c8c%13c1c2c1c2c%13c%13c8c8c9c9c7c6c6c7c9c8c8c%13c9c2c(c1c45)c%11c1c9c8c7c(c%106)c%121)C(=C(c1ccccc1)O3)C(=O)OCC.C(=S)=S
• Title of publication: Synthesis and Structural Characterization of Some New Porphyrin-Fullerene Dyads and Their Application in Photoinduced H2 Evolution
• Authors of publication: Li-Cheng Song; Xu-Feng Liu; Zhao-Jun Xie; Fei-Xian Luo; Hai-Bin Song
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11162 - 11172
• a: 9.767 ± 0.004 Å
• b: 17.615 ± 0.008 Å
• c: 23.233 ± 0.01 Å
• α: 90°
• β: 100.66 ± 0.005°
• γ: 90°
• Cell volume: 3928 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No