Information card for entry 7002105

Structure parameters

• Formula: C22 H26 I Ir N2
• Calculated formula: C22 H26 I Ir N2
• SMILES: [Ir]123456(=C7N(C)C=CN7C(C[c]74[c]3([c]2([c]1([c]57C)C)C)C)(C)c1c6cccc1)I
• Title of publication: Easy preparation of Cp*-functionalized N-heterocyclic carbenes and their coordination to rhodium and iridium
• Authors of publication: da Costa, André Pontes; Sanaú, Mercedes; Peris, Eduardo; Royo, Beatriz
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6960
• a: 15.0849 ± 0.0016 Å
• b: 8.8037 ± 0.001 Å
• c: 16.2181 ± 0.0017 Å
• α: 90°
• β: 98.598 ± 0.002°
• γ: 90°
• Cell volume: 2129.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1399
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No