Information card for entry 4077875

Structure parameters

• Formula: C33 H45 B9 Cl4 N P2 Rh S
• Calculated formula: C33 H45 B9 Cl4 N P2 Rh S
• SMILES: [RhH]123([BH]456[BH]789[BH]%10%114[BH]4%129[BH]9%138[BH]157[B]139([BH]4%13([BH]%11%12[S]26%10)[H]1)[n]1ccccc1)([P](c1ccccc1)(c1ccccc1)C)[P](c1ccccc1)(c1ccccc1)C.ClCCl.ClCCl
• Title of publication: Modification of [8,8,8-(H)(PPh3)2-9-(Py)-nido-8,7-RhSB9H9], Py = NC5H5, with Monodentate Phosphines: Reactivity and Mechanistic Insights
• Authors of publication: Calvo, Beatriz; Álvarez, Álvaro; Macías, Ramón; García-Orduña, Pilar; Lahoz, Fernando J.; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 2986
• a: 10.1578 ± 0.0003 Å
• b: 25.6316 ± 0.0002 Å
• c: 16.3428 ± 0.0003 Å
• α: 90°
• β: 100.343 ± 0.001°
• γ: 90°
• Cell volume: 4185.88 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7382 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No