Information card for entry 4070600

Structure parameters

• Formula: C53 H51 B Co2 Mo N6 O6 P2
• Calculated formula: C53 H51 B Co2 Mo N6 O6 P2
• SMILES: [Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(#C[C]12[Co]34([Co]1([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([C]=24C(C)(C)C)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Alkynylselenolatoalkylidynes: [Mo(CSeCCR)(CO)2{HB(pzMe2)3}] (R = CMe3, SiMe3; pzMe2= 3,5-Dimethylpyrazol-1-yl)
• Authors of publication: Caldwell, Lorraine M.; Hill, Anthony F.; Rae, A. David; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 341
• a: 14.093 ± 0.004 Å
• b: 19.431 ± 0.005 Å
• c: 20.15 ± 0.005 Å
• α: 90°
• β: 109.277 ± 0.008°
• γ: 90°
• Cell volume: 5209 ± 2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2773
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections: 0.1998
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No