Information card for entry 4072710

Structure parameters

• Common name: compound 2a
• Formula: C35 H42 B Ir N6
• Calculated formula: C35 H42 B Ir N6
• SMILES: [Ir]12345([n]6n(B(n7[n]1c(cc7C)C)n1[n]2c(cc1C)C)c(cc6C)C)C[C@]1([C@@H]([C@@H]3[C]5(=[C]41c1ccccc1)c1ccccc1)C)C.[Ir]12345([n]6n(B(n7[n]1c(cc7C)C)n1[n]2c(cc1C)C)c(cc6C)C)C[C@@]1([C@H]([C@H]3[C]5(=[C]41c1ccccc1)c1ccccc1)C)C
• Title of publication: Oxidative Coupling in the Reaction of TpMe2Ir(2,3-dimethylbutadiene) with Diphenylacetylene
• Authors of publication: Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1900
• a: 8.9245 ± 0.0004 Å
• b: 34.7658 ± 0.0016 Å
• c: 10.8015 ± 0.0005 Å
• α: 90°
• β: 110.413 ± 0.001°
• γ: 90°
• Cell volume: 3140.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No