Information card for entry 4113452

Structure parameters

• Common name: 738mp N-81 IrTpm(H2O)(Acdim)3.H2O.CH2Cl2 in P2(1)/n
• Formula: C34 H46 B Cl2 Ir N6 O14
• Calculated formula: C34 H46 B Cl2 Ir N6 O14
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C(=C(C(=O)OC)C(=C(C(=O)OC)C(=C3C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)[OH2].O.C(Cl)Cl
• Title of publication: Coupling of Internal Alkynes in TpMe2Ir Derivatives: Selective Oxidation of a Noncoordinated Double Bond of the Resulting Iridacycloheptatrienes
• Authors of publication: Eleuterio Álvarez; Margarita Gómez; Margarita Paneque; Cristina M. Posadas; Manuel L. Poveda; Nuria Rendón; Laura L. Santos; Susana Rojas-Lima; Verónica Salazar; Kurt Mereiter; Caridad Ruiz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1478 - 1479
• a: 10.697 ± 0.0012 Å
• b: 23.316 ± 0.003 Å
• c: 16.9755 ± 0.0019 Å
• α: 90°
• β: 91.199 ± 0.002°
• γ: 90°
• Cell volume: 4233 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No