Information card for entry 7101802

Structure parameters

• Formula: C83 H14 N2 O2 S6 Se
• Calculated formula: C83 H14 N2 O2 S6 Se
• SMILES: O=C7c5c([Se]c2c4C6=O)c1c9c2c2c%10c4c4c6c6C%11(c%13ccccc%13)C(c%14ccccc%14)=NC7(c%14ccccn%14)c7c%11c%11c%14c6c6c4c4c%10c%10c%15c%16c4c6c4c%14c6c%14c%11c%11c7c5c5c1c1c7c5c%11c%14c5c7c7c%11c(c(c2%10)c9c1%11)c%15c1c%16c4c6c5c71.C(=S)=S.C(=S)=S.C(=S)=S
• Title of publication: Fine tuning of the orifice size of an open-cage fullerene by placing selenium in the rim: insertion/release of molecular hydrogen.
• Authors of publication: Chuang, Shih-Ching; Murata, Yasujiro; Murata, Michihisa; Mori, Sadayuki; Maeda, Shuhei; Tanabe, Fumiyuki; Komatsu, Koichi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 12
• Pages of publication: 1278 - 1280
• a: 9.9575 ± 0.0007 Å
• b: 51.425 ± 0.004 Å
• c: 10.1013 ± 0.0007 Å
• α: 90°
• β: 99.766 ± 0.001°
• γ: 90°
• Cell volume: 5097.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0888
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No