Information card for entry 4072806

Structure parameters

• Common name: compound 4.CH2Cl2
• Formula: C26 H38 B Cl2 Ir N6 O4
• Calculated formula: C26 H38 B Cl2 Ir N6 O4
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)(/C(=C/C(=O)OC)C(=O)OC)CC[CH]3=[CH2]4.C(Cl)Cl
• Title of publication: Reactivity of the Iridium(I) Alkene/Alkyne Complex TpMe2Ir(C2H4)(MeO2CC⋮CCO2Me)
• 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: 13
• Pages of publication: 3120
• a: 8.1996 ± 0.0012 Å
• b: 24.564 ± 0.004 Å
• c: 15.512 ± 0.002 Å
• α: 90°
• β: 95.884 ± 0.003°
• γ: 90°
• Cell volume: 3107.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No