Information card for entry 7119607

Structure parameters

• Formula: C29 H55 B11 Ir N3 O3 S
• Calculated formula: C29 H55 B11 Ir N3 O3 S
• SMILES: [Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)C(=O)[C]6789[BH]%10%11%12[B]%13%1456[BH]567[BH]7%158[BH]89%10[BH]9%10%11[BH]%11%12%13[BH]%12%145[BH]567[BH]%1589[BH]%10%11%125)([N]#CC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[N+](CC)(CC)(CC)CC
• Title of publication: Synthesis and full characterization of an iridium B-H activation intermediate of the monocarba-closo-dodecaborate anion.
• Authors of publication: Shen, Yunjun; Pan, Yani; Liu, Jiyong; Sattasathuchana, Tosaporn; Baldridge, Kim K.; Duttwyler, Simon
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 176 - 179
• a: 31.5995 ± 0.0015 Å
• b: 11.8627 ± 0.0004 Å
• c: 22.3097 ± 0.0008 Å
• α: 90°
• β: 107.086 ± 0.005°
• γ: 90°
• Cell volume: 7993.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No