Information card for entry 4065576

Structure parameters

• Formula: C75 H60 B F24 Ir O2 S
• Calculated formula: C75 H52 B F23.94 Ir O2 S
• SMILES: [Ir]1234(Sc5c(cccc5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C#[O])C#[O].FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cc1ccccc1
• Title of publication: Synthesis and Reactions of Coordinatively Unsaturated Half-Sandwich Rhodium and Iridium Complexes Having a 2,6-Dimesitylbenzenethiolate Ligand
• Authors of publication: Sakamoto, Mayumi; Ohki, Yasuhiro; Tatsumi, Kazuyuki
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1761
• a: 12.391 ± 0.004 Å
• b: 14.593 ± 0.004 Å
• c: 20.903 ± 0.006 Å
• α: 92.797 ± 0.005°
• β: 102.433 ± 0.007°
• γ: 97.229 ± 0.003°
• Cell volume: 3650.5 ± 1.9 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No