Information card for entry 4072734

Structure parameters

• Common name: compound 8-Cl.Et2O
• Formula: C26 H37 B Cl Ir N6 O2
• Calculated formula: C26 H37 B Cl Ir N6 O2
• SMILES: [Ir]123(Cl)([O]=Cc4c3cccc4)[n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C.O(CC)CC
• Title of publication: Activation of Aliphatic Ethers by TpMe2Ir Compounds: Multiple C−H Bond Activation and C−C Bond Formation
• Authors of publication: Álvarez, Eleuterio; Paneque, Margarita; Petronilho, Ana G.; Poveda, Manuel L.; Santos, Laura L.; Carmona, Ernesto; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 1231
• a: 11.2973 ± 0.0019 Å
• b: 11.654 ± 0.002 Å
• c: 12.137 ± 0.002 Å
• α: 109.124 ± 0.003°
• β: 99.71 ± 0.003°
• γ: 102.222 ± 0.003°
• Cell volume: 1425.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No