Information card for entry 4077876

Structure parameters

• Formula: C27 H39 B9 Cl2 N P2 Rh S
• Calculated formula: C27 H39 B9 Cl2 N P2 Rh S
• SMILES: [Rh]12345([S]67[BH]892[BH]2%105[B]51([n]1ccccc1)[BH]1%114[BH]436[BH]378[BH]69%10[BH]251[BH]%11436)([P](C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 10.893 ± 0.0011 Å
• b: 12.0718 ± 0.0012 Å
• c: 14.3942 ± 0.0014 Å
• α: 87.299 ± 0.002°
• β: 69.594 ± 0.001°
• γ: 81.418 ± 0.001°
• Cell volume: 1754.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No