Information card for entry 4076839

Structure parameters

• Common name: Os3(CO)8(CNCH2C6H5)2(C60)
• Chemical name: Os3(CO)8(CNCH2C6H5)(mu3-CNCH2C6H5)(mu3-eta1:eta2:eta1-C60) (3b)
• Formula: C85 H14 N2 O8 Os3 S2
• Calculated formula: C85 H14 N2 O8 Os3 S2
• SMILES: [Os]12([Os]345([Os](C3=[N]1Cc1ccccc1)(C#[O])(C#[O])(C#[O])C13[C]65=[C]54C42c2c1c1c7c3c3c8c6c6c5c5c9c4c4c2c2c1c1c%10c7c7c3c3c8c8c6c6c5c5c9c9c4c4c2c1c1c2c4c9c4c5c5c6c8c6c3c3c7c%10c1c1c2c4c5c6c31)(C#[N]Cc1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O].C(=S)=S
• Title of publication: Ligand-Induced Conversion ofπtoσC60−Metal Cluster Complexes: Full Characterization of theμ3-η1:η2:η1-C60Bonding Mode
• Authors of publication: Song, Hyunjoon; Lee, Chang H.; Lee, Kwangyeol; Park, Joon T.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2514
• a: 19.4334 ± 0.0002 Å
• b: 10.6922 ± 0.0002 Å
• c: 29.0892 ± 0.0002 Å
• α: 90°
• β: 107.61°
• γ: 90°
• Cell volume: 5761.07 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No