Information card for entry 4072733

Structure parameters

• Common name: compound 7b
• Formula: C26 H38 B Ir N6 O
• Calculated formula: C26 H38 B Ir N6 O
• SMILES: [IrH]123([O](Cc4c3cccc4)CCCC)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C
• 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: 8.0551 ± 0.0004 Å
• b: 10.9901 ± 0.0005 Å
• c: 14.9513 ± 0.0007 Å
• α: 82.332 ± 0.001°
• β: 86.911 ± 0.001°
• γ: 79.531 ± 0.001°
• Cell volume: 1289.32 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No