Information card for entry 4075623

Structure parameters

• Formula: C47 H52 B10 P2 Ru
• Calculated formula: C47 H52 B10 P2 Ru
• SMILES: [RuH]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]56C([C]789%10[C]%11%12%13([c]15[cH]2[cH]3[c]46C)[BH]127[BH]348[BH]569[BH]7%10%11[BH]896[BH]645[BH]423[BH]2%121[BH]%1378[BH]9642)(C)C
• Title of publication: Reaction Scope and Mechanism of Sterically Induced Ruthenium-Mediated Intramolecular Coupling ofo-Carboranyl with Cyclopentadienyl. Synthesis and Structure of Ruthenium Complexes Incorporating Doubly Linked Cyclopentadienyl−Carboranyl Ligands
• Authors of publication: Sun, Yi; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 4188
• a: 17.534 ± 0.001 Å
• b: 12.2962 ± 0.0007 Å
• c: 21.3743 ± 0.0011 Å
• α: 90°
• β: 102.497 ± 0.001°
• γ: 90°
• Cell volume: 4499.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No