Information card for entry 4074620

Structure parameters

• Common name: compound 1
• Chemical name: (Tp^Me2^)Ir(CH~2~-C(Me)=C(Me)-CH~2~)(=C=C(SiMe~3~)~2~)
• Formula: C29 H50 B Ir N6 Si2
• Calculated formula: C29 H50 B Ir N6 Si2
• SMILES: [Ir]123(=C=C([Si](C)(C)C)[Si](C)(C)C)([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)CC(=C(C3)C)C
• Title of publication: Vinylidene Compounds from the Reactions of Me3SiC⋮CSiMe3with TpMe2Ir Precursors. Protonation to Alkylidene and Iridabenzene Structures
• Authors of publication: Ilg, Kerstin; Paneque, Margarita; Poveda, Manuel L.; Rendón, Nuria; Santos, Laura L.; Carmona, Ernesto; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2230
• a: 11.1757 ± 0.0007 Å
• b: 12.5388 ± 0.0008 Å
• c: 24.6761 ± 0.0016 Å
• α: 90°
• β: 95.486 ± 0.001°
• γ: 90°
• Cell volume: 3442 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No