Information card for entry 4071431

Structure parameters

• Formula: C59 H107 B22 Ir N6 O2 P2 Sn2
• Calculated formula: C59 H107 B22 Ir N6 O2 P2 Sn2
• SMILES: [Ir]([Sn]1234[BH]567[BH]89%10[BH]%1126[BH]26%10[BH]%10%12%13[BH]%14%15%16[BH]15([BH]79%15[BH]82%10%14)[BH]4%13%16[BH]3%116%12)([Sn]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]281[BH]14%12[BH]236[BH]345[BH]79%10[BH]%11%133[BH]%14124)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.C(#N)C.N#CC.O(CC)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: 13.2855 ± 0.0011 Å
• b: 14.8771 ± 0.0011 Å
• c: 22.0379 ± 0.0016 Å
• α: 84.917 ± 0.006°
• β: 79.096 ± 0.006°
• γ: 68.619 ± 0.006°
• Cell volume: 3981.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No