Information card for entry 4072807

Structure parameters

• Common name: compound 6
• Formula: C23 H32 B Cl Ir N7 O4
• Calculated formula: C23 H32 B Cl Ir N7 O4
• SMILES: [Ir]123(Cl)([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)[NH]=C(C(=C3C(=O)OC)C(=O)OC)C
• Title of publication: Reactivity of the Iridium(I) Alkene/Alkyne Complex TpMe2Ir(C2H4)(MeO2CC⋮CCO2Me)
• Authors of publication: Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 3120
• a: 13.7032 ± 0.0012 Å
• b: 13.935 ± 0.0012 Å
• c: 15.1568 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.068
• 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