Information card for entry 4076106

Structure parameters

• Formula: C26 H50 B20 O2 Rh2 Se4 W
• Calculated formula: C26 H50 B20 O2 Rh2 Se4 W
• SMILES: [W]1234([Rh]56789([S]1[C]1%10%11%12[BH]%13%14%15[BH]%16%171[BH]1%18%10[BH]%10%19%11[BH]%11%20%18[BH]%18%171[BH]1%14%16[BH]%14%16%13[BH]%10%11([BH]%20%181%14)[C]%12%15%19%16[S]25)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)([Rh]12567([Se]3[C]389%10[BH]%11%12%13[BH]%14%15%16[BH]%17%18%19[BH]%203([BH]3%21%18[BH]%18%15%17[BH]%15%12%14[BH]%128%11[BH]9%203[BH]%21%18%15%12)[C]%10%13%16%19[Se]41)[c]1([c]2([c]5([c]6([c]71C)C)C)C)C)(C#[O])C#[O]
• Title of publication: Heteronuclear Tungsten and Cobalt Derivatives of the 16-Electron Half-Sandwich Complex Cp*Rh[E2C2(B10H10)] (E = S, Se)
• Authors of publication: Cai, Shuyi; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5280
• a: 27.721 ± 0.009 Å
• b: 13.841 ± 0.005 Å
• c: 25.617 ± 0.009 Å
• α: 90°
• β: 114.495 ± 0.004°
• γ: 90°
• Cell volume: 8944 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.723
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No