Information card for entry 4102617

Structure parameters

• Formula: C94 H14 Ce2 O2 S4
• Calculated formula: C94 H14 Ce2 O2 S4
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18[c-]%19C(c%20c%21c%22c%23c%24c%25c%26c(c7c7c%27c%26c%26c%24c%24c%22c%19c%19c%22c%24c%26c%24c%27c%26c7c8c%11c7c%12c8c%11c(c%267)c%24c%22c%11c(c%16c%148)c%18%19)c5c%25c5c%23c%21c(c7c%20c%17c8c%15c%11c%13c%10c(c3c69)c%11c1c78)c2c45)(c1ccccc1)CCCC(=O)OC.C(=S)=S.C(=S)=S.[Ce].[Ce]
• Title of publication: A Molecular Ce2@Ih-C80 Switch-Unprecedented Oxidative Pathway in Photoinduced Charge Transfer Reactivity
• Authors of publication: Dirk M. Guldi; Lai Feng; Shankara Gayathri Radhakrishnan; Hidefumi Nikawa; Michio Yamada; Naomi Mizorogi; Takahiro Tsuchiya; Takeshi Akasaka; Shigeru Nagase; M. Ángeles Herranz; Nazario Martín
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9078 - 9086
• a: 14.5938 ± 0.0015 Å
• b: 11.0075 ± 0.0009 Å
• c: 32.94 ± 0.003 Å
• α: 90°
• β: 99.129 ± 0.004°
• γ: 90°
• Cell volume: 5224.5 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0994
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2602
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No