Information card for entry 4114209

Structure parameters

• Formula: C41 H49 B9 Cl2 P2 Ru S
• Calculated formula: C41 H49 B9 Cl2 P2 Ru S
• SMILES: [RuH]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[B]254([S](C)C)[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438.C(Cl)Cl
• Title of publication: The Modulating Possibilities of Dicarbollide Clusters: Optimizing the Kharasch Catalysts
• Authors of publication: Oscar Tutusaus; Clara Viñas; Rosario Núñez; Francesc Teixidor; Albert Demonceau; Sébastien Delfosse; Alfred F. Noels; Ignasi Mata; Elies Molins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11830 - 11831
• a: 11.483 Å
• b: 12.888 Å
• c: 15.22 Å
• α: 97.31°
• β: 97.65°
• γ: 100.65°
• Cell volume: 2167.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2209
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No