Information card for entry 4077088

Structure parameters

• Chemical name: Os3(CO)7(CNCH2Ph)(mu3-CNCH2Ph)(PPh3)(mu3-eta1:eta1:eta2-C60) (5)
• Formula: C107 H33 Cl2 N2 O7 Os3 P
• Calculated formula: C107 H33 Cl2 N2 O7 Os3 P
• SMILES: [Os]123([Os]45([Os](C4=[N]1Cc1ccccc1)(C#[N]Cc1ccccc1)(C#[O])(C#[O])C14[C]65=[C]53C32c2c1c1c7c4c4c8c6c6c5c5c9c3c3c2c2c1c1c%10c7c7c4c4c8c8c6c6c5c5c9c9c3c3c2c1c1c2c3c9c3c5c5c6c8c6c4c4c7c%10c1c1c2c3c5c6c41)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].Clc1c(Cl)cccc1
• Title of publication: Substitution Reactions of aμ3-η1:η2:η1-C60Triosmium Cluster Complex and Formation of a Novelμ3-η1:η1:η2-C60Bonding Mode
• Authors of publication: Song, Hyunjoon; Choi, Jae Ik; Lee, Kwangyeol; Choi, Moon-Gun; Park, Joon T.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5221
• a: 12.984 ± 0.003 Å
• b: 13.429 ± 0.003 Å
• c: 22.122 ± 0.004 Å
• α: 107.39 ± 0.03°
• β: 90.99 ± 0.03°
• γ: 103.08 ± 0.03°
• Cell volume: 3570.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No