Information card for entry 4064737

Structure parameters

• Formula: C50 H145 B33 Ir N9 O2 Sn3
• Calculated formula: C50 H145 B33 Ir N9 O2 Sn3
• SMILES: [Ir]([Sn]1234[BH]567[BH]891[BH]1%102[BH]2%114[BH]4%12%13[BH]362[BH]27%13[BH]358[BH]542[BH]913[BH]%10%11%125)([Sn]1234[BH]567[BH]89%10[BH]%1115[BH]153[BH]3%122[BH]2%131[BH]9%115[BH]1%10%13[BH]568[BH]321[BH]47%125)([Sn]1234[BH]567[BH]892[BH]2%10%11[BH]%12%13%14[BH]%151([BH]135[BH]3%13%15[BH]52%12[BH]613[BH]78%105)[BH]49%11%14)(C#[O])C#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.C(#N)C.C(#N)C.[N+](CC)(CC)(CC)CC.CC#N.CC#N
• Title of publication: Cobalt, Rhodium, Iridium, and Ruthenium Carbonyl Complexes with Stanna-closo-dodecaborate:103Rh NMR,119Sn Mössbauer Spectroscopy, and Solid-State119Sn NMR
• Authors of publication: Fleischhauer, Sebastian; Eichele, Klaus; Schellenberg, Inga; Pöttgen, Rainer; Wesemann, Lars
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3200
• a: 13.7901 ± 0.0005 Å
• b: 19.9695 ± 0.001 Å
• c: 32.4045 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8923.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No