Information card for entry 4068246

Structure parameters

• Common name: 3.CHCl3, N-223-6, 832mp
• Formula: C32 H43 B Cl3 Ir N6 O9
• Calculated formula: C32 H43 B Cl3 Ir N6 O9
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C(=C(C)C(=C(C(=O)OC)C(=C3C(=O)OC)C(=O)OC)C(=O)OC)C)[OH2].C(Cl)(Cl)Cl
• 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: 14.5281 ± 0.0008 Å
• b: 16.3834 ± 0.0009 Å
• c: 17.0149 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4049.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No