Information card for entry 4077434

Structure parameters

• Formula: C91 H15 O11.5 Os5 P S2
• Calculated formula: C91 H15 O11.5 Os5 P S2
• SMILES: [Os]123456([Os]789%10([Os]%11%121([Os]12([Os]37([C]48%111)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])[C]12[C]3%10=[C]49c7c8c9[C]64=[C]45[C]%12=1c1c5c4c4c9c6c9c4c4c5c5c%10c1c1c2c2c3c3c7c7c%11c8c6c6c8c9c9c4c5c4c5c%10c1c1c2c2c3c7c3c(c%116)c6c8c9c4c4c5c1c2c3c64)(C#[O])C#[O])(C#[O])C#[O].S=C=S.O
• Title of publication: Reversible Interconversion between μ,η2:η2- and μ3,η2:η2:η2-C60on a Carbido Pentaosmium Cluster Framework
• Authors of publication: Lee, Kwangyeol; Choi, Zel-Ho; Cho, Youn-Jaung; Song, Hyunjoon; Park, Joon T.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 5564
• a: 10.0093 ± 0.0002 Å
• b: 13.5022 ± 0.0002 Å
• c: 26.963 ± 0.0003 Å
• α: 77.415 ± 0.001°
• β: 80.705 ± 0.001°
• γ: 70.586 ± 0.001°
• Cell volume: 3338.47 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.3107
• Weighted residual factors for all reflections included in the refinement: 0.3262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No