Information card for entry 4085047

Structure parameters

• Formula: C32 H44 B Cl2 Ir N6 O9
• Calculated formula: C32 H44 B Cl2 Ir N6 O9
• SMILES: [Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C(=C(C(=C(C3)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)=COCC.ClCCl
• 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: 21.7786 ± 0.0008 Å
• b: 10.7975 ± 0.0004 Å
• c: 16.5848 ± 0.0007 Å
• α: 90°
• β: 97.368 ± 0.002°
• γ: 90°
• Cell volume: 3867.8 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No