Information card for entry 4066940

Structure parameters

• Formula: C29 H28 Br Ir N2
• Calculated formula: C29 H28 Br Ir N2
• SMILES: [Ir]1234(Br)(=C5N(N=Cc6cccc1c56)C(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• 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: 10.1122 ± 0.0003 Å
• b: 11.188 ± 0.0003 Å
• c: 12.1894 ± 0.0006 Å
• α: 101.66 ± 0.001°
• β: 94.637 ± 0.001°
• γ: 116.052 ± 0.001°
• Cell volume: 1190.61 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No