Information card for entry 4072711

Structure parameters

• Common name: compound 3.solv
• Formula: C37 H45 B Ir N7
• Calculated formula: C37 H45 B Ir N7
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(CC(C(=C)C)(C)C(=C3c1ccccc1)c1ccccc1)[N]#CC
• 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: 11.918 ± 0.006 Å
• b: 12.52 ± 0.019 Å
• c: 14.069 ± 0.014 Å
• α: 90.97 ± 0.02°
• β: 111.84 ± 0.02°
• γ: 95.65 ± 0.02°
• Cell volume: 1936 ± 4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No