Information card for entry 4072789

Structure parameters

• Common name: compound (12)
• Formula: C34 H40 B Cl2 Ir N6 O10
• Calculated formula: C34 H40 B Cl2 Ir N6 O10
• SMILES: [Ir]123(OC(=O)C(=O)OC)([n]4n(c(C)cc4C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)c1c3cccc1.ClCCl
• Title of publication: Metallacycloheptatrienes of Iridium(III): Synthesis and Reactivity
• Authors of publication: Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Santos, Laura L.; Álvarez, Eleuterio; Salazar, Verónica; Mereiter, Kurt; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 14
• Pages of publication: 3403
• a: 10.8289 ± 0.0007 Å
• b: 31.296 ± 0.002 Å
• c: 11.2884 ± 0.0007 Å
• α: 90°
• β: 103.605 ± 0.001°
• γ: 90°
• Cell volume: 3718.3 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No