Information card for entry 4082282

Structure parameters

• Formula: C26 H37 B Ir N7
• Calculated formula: C26 H37 B Ir N7
• SMILES: [Ir]1234([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)=c1n(cccc1)[C@](C3)([C@H](C4)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: 10.4723 ± 0.0006 Å
• b: 14.5591 ± 0.0007 Å
• c: 17.0061 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2592.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No