Information card for entry 4068247

Structure parameters

• Common name: 4.CH2Cl2, N-241-4-c, 847mp
• Formula: C32 H42 B Cl2 Ir N6 O8
• Calculated formula: C31 H40 B Ir N6 O8
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)=C(C)C(=C(C(=O)OC)C3(C(=O)OC)C(=C4C(=O)OC)C(=O)OC)C
• Title of publication: Reaction of the Iridacyclopentadiene TpMe2Ir(C(R)C(R)C(R)C(R))(H2O) (R = CO2Me) with Alkynes
• Authors of publication: Paneque, Margarita; Poveda, Manuel L.; Rendón, Nuria; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 172
• a: 11.0348 ± 0.0006 Å
• b: 12.5531 ± 0.0007 Å
• c: 14.0159 ± 0.0008 Å
• α: 88.743 ± 0.001°
• β: 75.343 ± 0.001°
• γ: 87.515 ± 0.001°
• Cell volume: 1876.43 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No