Information card for entry 4076796

Structure parameters

• Common name: Os3(CO)6(PPh3)(PPh2)(PhCH2NC)(C6H4CH2NC)(C60)
• Chemical name: Os3(CO)6(PPh3)(PPh2)(PhCH2NC)(C6H4CH2NC)(mu-eta2,eta2-C60) (3)
• Formula: C112 H38 N2 O6 Os3 P2
• Calculated formula: C112 H38 N2 O6 Os3 P2
• SMILES: [Os]12([N](=C3[Os]45([Os]63(C#[N]Cc3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C#[O])[C]37[C]85=[C]54c4c9[C]6=3c3c6c9c9c%10c4c4c5c5c%11c8c8c7c7c3c3c%12c6c6c9c9c%10c%10c4c4c5c5c%11c%11c8c8c7c3c3c7c%12c6c6c9c9c%10c4c4c5c5c%11c8c3c3c7c6c9c4c53)([P]2(c2ccccc2)c2ccccc2)(C#[O])C#[O])Cc2c1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: [60]Fullerene as a Versatile Four-Electron Donor Ligand
• Authors of publication: Song, Hyunjoon; Lee, Kwangyeol; Choi, Moon-Gun; Park, Joon T.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1756
• a: 13.647 ± 0.003 Å
• b: 17.28 ± 0.004 Å
• c: 19.431 ± 0.004 Å
• α: 98.455 ± 0.004°
• β: 106.604 ± 0.004°
• γ: 112.325 ± 0.004°
• Cell volume: 3889.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.1092
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No