Information card for entry 4072731

Structure parameters

• Common name: compound 4b
• Formula: C20 H34 B Ir N6 O
• Calculated formula: C20 H34 B Ir N6 O
• SMILES: [IrH2]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)=COCCCC
• 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: 7.8568 ± 0.0005 Å
• b: 10.6536 ± 0.0006 Å
• c: 14.7322 ± 0.0009 Å
• α: 90.327 ± 0.001°
• β: 96.757 ± 0.001°
• γ: 108.336 ± 0.001°
• Cell volume: 1161.2 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No