Information card for entry 4085046

Structure parameters

• Formula: C35 H42 B Ir N6 O9
• Calculated formula: C35 H42 B Ir N6 O9
• SMILES: [IrH]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)C(=C(C(=C(C=3COc1ccccc1)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Formation of β-Metallanaphthalenes by the Coupling of a Benzo-Iridacyclopentadiene with Olefins
• Authors of publication: Vivancos, Ángela; Hernández, Yohar A.; Paneque, Margarita; Poveda, Manuel L.; Salazar, Verónica; Álvarez, Eleuterio
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 177
• a: 11.0403 ± 0.0006 Å
• b: 11.2173 ± 0.0006 Å
• c: 30.0051 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3715.9 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No