Information card for entry 4060801

Structure parameters

• Formula: C30 H40 B20 Ir2 O2 P2 S2
• Calculated formula: C30 H40 B20 Ir2 O2 P2 S2
• SMILES: [Ir]123([Ir]4([S]1[C]1567[C]89%10([P]3(c3ccccc3)c3ccccc3)[BH]3%111[BH]1%125[BH]5%136[BH]678[BH]78%13[BH]%13%125[BH]5%111[BH]193[BH]%1067[BH]8%1351)([S]2[C]1235[C]678([P]4(c4ccccc4)c4ccccc4)[BH]491[BH]1%102[BH]2%113[BH]356[BH]56%11[BH]%11%102[BH]291[BH]174[BH]835[BH]6%1121)C#[O])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: 14.897 ± 0.0014 Å
• b: 29.9518 ± 0.0017 Å
• c: 10.8565 ± 0.0008 Å
• α: 90°
• β: 92.945 ± 0.007°
• γ: 90°
• Cell volume: 4837.7 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No