Information card for entry 4107825

Structure parameters

• Formula: C94.5 H22 N2 O2 S
• Calculated formula: C94.5 H22 N2 O2 S
• SMILES: n1c([C@]23C=C[C@@]4(C(=O)c5c6Sc7c8C(=O)c9c2c2c%10c%11c3c4c3c4c%12c%13c(c53)c3c5c%13c%13c%14c%12c(c%114)c4c%10c%10c%11c%12c4c%14c4c%14c%13c%13c5c5c(c63)c7c3c6c5c5c%13c%14c7c%13c5c6c5c6c3c8c9c3c6c6c5c%13c(c%11c6c%10c23)c7c%124)c2ncccc2)cccc1.c1(ccccc1)C.c1(ccccc1)C.n1c([C@@]23C=C[C@]4(C(=O)c5c6Sc7c8C(=O)c9c2c2c%10c%11c3c4c3c4c%12c%13c(c53)c3c5c%13c%13c%14c%12c(c%114)c4c%10c%10c%11c%12c4c%14c4c%14c%13c%13c5c5c(c63)c7c3c6c5c5c%13c%14c7c%13c5c6c5c6c3c8c9c3c6c6c5c%13c(c%11c6c%10c23)c7c%124)c2ncccc2)cccc1.c1(ccccc1)C
• Title of publication: Encapsulation and Dynamic Behavior of Two H2 Molecules in an Open-Cage C70
• Authors of publication: Yasujiro Murata; Shuhei Maeda; Michihisa Murata; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6702 - 6703
• a: 19.963 ± 0.003 Å
• b: 13.639 ± 0.002 Å
• c: 19.76 ± 0.003 Å
• α: 90°
• β: 110.694 ± 0.003°
• γ: 90°
• Cell volume: 5033 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1169
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No