Information card for entry 4113453

Structure parameters

• Formula: C29 H38 B Ir N6 O8
• Calculated formula: C29 H38 B Ir N6 O8
• SMILES: [Ir]12345([n]6n([BH](n7[n]1c(cc7C)C)n1[n]2c(cc1C)C)c(cc6C)C)[CH2]=[CH]3C4(C(=C(C5C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• 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: 10.0964 ± 0.0015 Å
• b: 10.9412 ± 0.0016 Å
• c: 15.692 ± 0.002 Å
• α: 81.541 ± 0.003°
• β: 85.535 ± 0.003°
• γ: 64.231 ± 0.003°
• Cell volume: 1543.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0228
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No