Information card for entry 4068249

Structure parameters

• Common name: 11.2CH2Cl2, N-215-1, 820mp
• Formula: C37 H46 B Cl4 Ir N6 O12
• Calculated formula: C36.67 H44 B Cl3.34 Ir N6 O12
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)[O]=C([C@@]1(C(=C(C(=C1[C@@H]4C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)/C3=C/C(=O)OC)OC.C(Cl)Cl.C(Cl)Cl.[Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)[O]=C([C@]1(C(=C(C(=C1[C@H]4C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)/C3=C/C(=O)OC)OC.C(Cl)Cl.C(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: 11.225 ± 0.002 Å
• b: 13.849 ± 0.003 Å
• c: 16.314 ± 0.003 Å
• α: 80.248 ± 0.004°
• β: 76.248 ± 0.004°
• γ: 70.208 ± 0.004°
• Cell volume: 2306.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1368
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No