Information card for entry 1546817

Structure parameters

• Formula: C35.5 H50 Cl Ir N2 Si
• Calculated formula: C35.5 H50 Cl Ir N2 Si
• SMILES: [IrH]1234(Cl)([Si]5([N](C(C)(C)C)=C(N5C(C)(C)C)c5ccccc5)c5c(C)cc(cc5C1)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.c1(ccccc1)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: 20.2028 ± 0.0013 Å
• b: 9.0196 ± 0.0003 Å
• c: 20.2302 ± 0.0012 Å
• α: 90°
• β: 114.903 ± 0.007°
• γ: 90°
• Cell volume: 3343.6 ± 0.4 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: 0.0547
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No