Information card for entry 4322406

Structure parameters

• Formula: C44 H49 B Cl6 P2 Ru
• Calculated formula: C44 H49 B Cl6 P2 Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](Cc6ccc(cc6)C[P](c6ccccc6)(c6ccccc6)[BH3])(c6ccccc6)c6ccccc6)[c]6([cH]5[cH]4[c]3([cH]2[cH]16)C)C(C)C.ClCCl.ClCCl
• Title of publication: [BH3.PPh2CH2C6H4CH2PPh2.Ru(p-cym)Cl2]: A New Bifunctional Compound and Prototype of a Linked Borane/Metal Cluster Species
• Authors of publication: Paul McQuade; Nigam P. Rath; Lawrence Barton
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5468 - 5470
• a: 11.7101 ± 0.0002 Å
• b: 15.8196 ± 0.0002 Å
• c: 24.424 ± 0.0004 Å
• α: 90°
• β: 92.339 ± 0.001°
• γ: 90°
• Cell volume: 4520.75 ± 0.12 ų
• Cell temperature: 217 ± 2 K
• Ambient diffraction temperature: 217 ± 2 K
• Number of distinct elements: 6
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No