Information card for entry 4077823

Structure parameters

• Formula: C41 H41 B9 Cl O3 P2 Re Ru
• Calculated formula: C41 H41 B9 Cl O3 P2 Re Ru
• SMILES: [Re]1234(C#[O])(C#[O])(C#[O])[CH]567[CH]891[BH]1%102[BH]2%11%123[BH]345[BH]456[BH]678[BH]791[BH]18%102[BH]%1134([BH]5671)[Ru]%128(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 19.4834 ± 0.0025 Å
• b: 12.3344 ± 0.001 Å
• c: 19.7114 ± 0.0018 Å
• α: 90°
• β: 115.095 ± 0.008°
• γ: 90°
• Cell volume: 4289.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0396
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0479
• Goodness-of-fit parameter for all reflections: 0.971
• Goodness-of-fit parameter for significantly intense reflections: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No