Information card for entry 4085045

Structure parameters

• Formula: C31 H42 B Ir N6 O8 S
• Calculated formula: C31 H42 B Ir N6 O8 S
• SMILES: [Ir]123([S](C=C)CC)([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)C(=C(C(=C3C(=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: 10.2869 ± 0.0004 Å
• b: 19.8342 ± 0.0007 Å
• c: 17.0899 ± 0.0006 Å
• α: 90°
• β: 100.101 ± 0.001°
• γ: 90°
• Cell volume: 3432.8 ± 0.2 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: 0.0193
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No