Information card for entry 4085052

Structure parameters

• Formula: C33 H45 B Ir N6 O5.5
• Calculated formula: C33 H45 B Ir N6 O5.5
• SMILES: [BH]12n3c(cc(C)[n]3[Ir]3([n]4c(cc(n14)C)C)([n]1n2c(cc1C)C)(C(=C(C(=O)OC)c1ccccc1C=3OCC)C(=O)OC)C)C.O(CC)CC
• 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: 32.6015 ± 0.0014 Å
• b: 10.4977 ± 0.0005 Å
• c: 23.3279 ± 0.0012 Å
• α: 90°
• β: 119.492 ± 0.001°
• γ: 90°
• Cell volume: 6949.3 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No