Information card for entry 4066939

Structure parameters

• Formula: C19 H24 I Ir N2
• Calculated formula: C19 H24 I Ir N2
• SMILES: [Ir]123(I)(=C4N(N=Cc5ccccc45)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Phthalazin-2-ylidenes As Cyclic Amino Aryl Carbene Ligands in Rhodium(I) and Iridium(I) Complexes
• Authors of publication: Magriz, Antonio; Gómez-Bujedo, Silvia; Álvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5941
• a: 8.7133 ± 0.0006 Å
• b: 14.6752 ± 0.0009 Å
• c: 14.886 ± 0.0009 Å
• α: 90°
• β: 103.326 ± 0.001°
• γ: 90°
• Cell volume: 1852.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No