Information card for entry 4071433

Structure parameters

• Formula: C47 H59 B11 Ir N3 O P2 Sn
• Calculated formula: C47 H59 B11 Ir N3 O P2 Sn
• SMILES: [CH2]1=[CH2][Ir]1(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[Sn]1234[BH]567[BH]89%10[BH]%11%125[BH]516[BH]163[BH]3%132[BH]28([BH]4793)[BH]3%10%12[BH]%1151[BH]6%1323.C[N+](C)(C)C.C(#N)C.CC#N
• 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: 14.1852 ± 0.0011 Å
• b: 17.6952 ± 0.0012 Å
• c: 23.3093 ± 0.0017 Å
• α: 108.571 ± 0.005°
• β: 96.613 ± 0.006°
• γ: 101.763 ± 0.006°
• Cell volume: 5326.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No