Information card for entry 4077086

Structure parameters

• Chemical name: Os3(CO)7(CNCH2Ph)2(mu3-CNCH2Ph)(mu3-eta1:eta2:eta1-C60) (3)
• Formula: C97 H25 Cl2 N3 O7 Os3
• Calculated formula: C97 H25 Cl2 N3 O7 Os3
• SMILES: [Os]12([Os]345([Os](C3=[N]1Cc1ccccc1)(C#[N]Cc1ccccc1)(C#[O])(C#[O])C13[C]65=[C]54C42c2c1c1c7c3c3c8c6c6c5c5c9c4c4c2c2c1c1c%10c7c7c3c3c8c8c6c6c5c5c9c9c4c4c2c1c1c2c4c9c4c5c5c6c8c6c3c3c7c%10c1c1c2c4c5c6c31)(C#[N]Cc1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O].c1(c(cccc1)Cl)Cl
• 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: 13.15 ± 0.002 Å
• b: 26.853 ± 0.005 Å
• c: 19.273 ± 0.005 Å
• α: 90°
• β: 109.893 ± 0.019°
• γ: 90°
• Cell volume: 6400 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No