Information card for entry 1546815

Structure parameters

• Formula: C34 H48 Cl Ir N2 Si
• Calculated formula: C34 H48 Cl Ir N2 Si
• SMILES: CC(C)(C)N1C(c2ccccc2)=[N](C(C)(C)C)[Si]12c1c(cc(cc1C[Ir]12453([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)Cl)C)C
• Title of publication: Facile cyclometallation of a mesitylsilylene: synthesis and preliminary catalytic activity of iridium(III) and iridium(V) iridasilacyclopentenes
• Authors of publication: Cabeza, Javier A.; García-Álvarez, Pablo; González-Álvarez, Laura
• Journal of publication: Chemical Communications
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 74
• Pages of publication: 10275 - 10278
• a: 11.5766 ± 0.0003 Å
• b: 17.2082 ± 0.0003 Å
• c: 17.1087 ± 0.0005 Å
• α: 90°
• β: 107.784 ± 0.003°
• γ: 90°
• Cell volume: 3245.4 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No