Information card for entry 4072785

Structure parameters

• Common name: compound (2)
• Formula: C34 H45 B Cl3 Ir N6 O14
• Calculated formula: C34 H45 B Cl3 Ir N6 O14
• SMILES: [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C(=C(C(=O)OC)C(=C(C(=O)OC)C(=C3C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)[OH2].O.C(Cl)(Cl)Cl
• 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: 10.6632 ± 0.0019 Å
• b: 23.173 ± 0.004 Å
• c: 16.987 ± 0.003 Å
• α: 90°
• β: 90.103 ± 0.003°
• γ: 90°
• Cell volume: 4197.5 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No