Information card for entry 7009822

Structure parameters

• Formula: C22 H26 B10 Cu Fe O3 P
• Calculated formula: C22 H26 B10 Cu Fe O3 P
• SMILES: [Fe]1234(C#[O])(C#[O])(C#[O])[CH]567[BH]891[B]1%10%11%122[H][Cu]2%13%14%12([B]%12%159%10([BH]968[BH]687[BH]745[BH]431[B]1%11%13%12([H]%14)[BH]674[BH]%15981)[H]2)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Contemporary bimetallic molecules: an unusual class of exo-closo metallacarbaboranes having no metal‒metal bonds
• Authors of publication: Ellis, Dianne D.; Franken, Andreas; Jelliss, Paul A.; Kautz, Jason A.; Stone, F. Gordon A.; Yu, Pui-Yin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 15
• Pages of publication: 2509
• a: 12.5862 ± 0.001 Å
• b: 12.7603 ± 0.001 Å
• c: 17.5809 ± 0.001 Å
• α: 90°
• β: 98.795 ± 0.01°
• γ: 90°
• Cell volume: 2790.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2183
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No