Information card for entry 4075273

Structure parameters

• Formula: C13 H12 Cl4 F6 Ir N4 O2 P
• Calculated formula: C13 H12 Cl4 F6 Ir N4 O2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[O]#C[Ir]1(=C2N(C)C(=C(N2CCCN2C=1N(C)C(=C2Cl)Cl)Cl)Cl)C#[O]
• Title of publication: Synthesis and Reactivity of New Complexes of Rhodium and Iridium with Bis(dichloroimidazolylidene) Ligands. Electronic and Catalytic Implications of the Introduction of the Chloro Substituents in the NHC Rings
• Authors of publication: Viciano, Mónica; Mas-Marzá, Elena; Sanaú, Mercedes; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 3063
• a: 8.0898 ± 0.0005 Å
• b: 15.8913 ± 0.001 Å
• c: 8.9124 ± 0.0005 Å
• α: 90°
• β: 104.882 ± 0.001°
• γ: 90°
• Cell volume: 1107.32 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No