Information card for entry 4060799

Structure parameters

• Formula: C22 H32 B10 Ir P S
• Calculated formula: C22 H32 B10 Ir P S
• SMILES: [Ir]1234(S[C]5678[C]9%10%11([P]1(c1ccccc1)c1ccccc1)[BH]1%125[BH]5%136[BH]6%147[BH]789[BH]89%14[BH]%1456[BH]5%12%13[BH]6%101[BH]%1178[BH]9%1456)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• 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: 12.6869 ± 0.001 Å
• b: 11.101 ± 0.0006 Å
• c: 18.7413 ± 0.001 Å
• α: 90°
• β: 99.366 ± 0.006°
• γ: 90°
• Cell volume: 2604.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.703
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4060798
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No