Information card for entry 4077824

Structure parameters

• Formula: C12 H16 B9 O5 Re Ru
• Calculated formula: C12 H16 B9 O5 Re Ru
• SMILES: [Re]12345(C#[O])(C#[O])(C#[O])[CH]678[CH]9%101[BH]1%112[B]2%12%133([H][Ru]3%14%15%165%13(C#[O])(C#[O])[cH]5[cH]%16[cH]%15[cH]%14[cH]35)[BH]346[BH]457[BH]689[BH]7%101[BH]1%112[BH]%1234[BH]5671
• Title of publication: Studies with the Rhenacarborane Cs[Re(CO)3(η5-7,8-C2B9H11)]: Surprising Reactivity with a Range of Metal Ligand Fragments†
• Authors of publication: Ellis, Dianne D.; Jelliss, Paul A.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4982
• a: 14.461 ± 0.002 Å
• b: 10.38 ± 0.004 Å
• c: 14.694 ± 0.002 Å
• α: 90°
• β: 114.266 ± 0.013°
• γ: 90°
• Cell volume: 2010.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.0834
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No