Information card for entry 4071435

Structure parameters

• Formula: C55 H94 B22 Ir N4 O P2 Sn2
• Calculated formula: C55 H94 B22 Ir N4 O P2 Sn2
• SMILES: [O]#C[Ir]([Sn]1234[BH]567[BH]89%10[BH]%11%125[BH]536[BH]362[BH]2%131[BH]478[BH]1%10%13[BH]432[BH]9%111[BH]%12564)([Sn]1234[BH]567[BH]89%10[BH]%1115[BH]154[BH]4%12%13[BH]%1431[BH]126[BH]278[BH]4%141[BH]9%122[BH]%10%115%13)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CC)(CC)(C)CC.C[N+](CC)(CC)CC.N#CC.C(#N)C
• Title of publication: Iridium Coordination Compounds of Stanna-closo-dodecaborate
• Authors of publication: Kirchmann, Marius; Fleischhauer, Sebastian; Wesemann, Lars
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 2803
• a: 18.7819 ± 0.0011 Å
• b: 21.2139 ± 0.0011 Å
• c: 35.3915 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14101.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No