Information card for entry 4060797

Structure parameters

• Formula: C21 H35 B10 O P2 Rh S
• Calculated formula: C21 H35 B10 O P2 Rh S
• SMILES: [Rh]1(S[C]2345[C]678([P]1(c1ccccc1)c1ccccc1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)([P](CC)(CC)CC)C#[O]
• Title of publication: Rhodium and Iridium Phosphinothiolato Complexes. Synthesis and Crystal Structures of Mononuclear [M(cod)(S,P-SC~2~B~10~H~10~PPh~2~)] and Dinuclear [M~2~(CO)~2~(S,P-μ-SC~2~B~10~H~10~PPh~2~)] (M = Rh, Ir) and Their Performance in Catalytic Carbonylation
• Authors of publication: Lee, Heung-Sae; Bae, Jin-Young; Kim, Dae-Hyun; Kim, Hoon Sik; Kim, Sung-Joon; Cho, Sungil; Ko, Jaejung; Kang, Sang Ook
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 1
• Pages of publication: 210 - 219
• a: 11.6078 ± 0.0006 Å
• b: 21.913 ± 0.001 Å
• c: 11.6386 ± 0.0008 Å
• α: 90°
• β: 96.846 ± 0.005°
• γ: 90°
• Cell volume: 2939.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.123
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No