Information card for entry 4082280

Structure parameters

• Formula: C29 H45 B Ir N7 Si
• Calculated formula: C29 H45 B Ir N7 Si
• SMILES: [Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(=c1[nH]c([Si](C)(C)C)ccc1)CC(=C(C3)C)C
• Title of publication: Tautomerization of Pyridine and 2-Substituted Pyridines to Pyridylidene Ligands by the Iridium(I)‒Diene Complex TpMe2Ir(η4-CH2═C(Me)C(Me)═CH2)
• Authors of publication: Vattier, Florencia; Salazar, Verónica; Paneque, Margarita; Poveda, Manuel L.; Álvarez, Eleuterio
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 498
• a: 10.5281 ± 0.0005 Å
• b: 16.3714 ± 0.0009 Å
• c: 18.5506 ± 0.001 Å
• α: 90°
• β: 94.19 ± 0.001°
• γ: 90°
• Cell volume: 3188.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No