Information card for entry 4108434

Structure parameters

• Formula: C31 H39 Cl Ir N2 P
• Calculated formula: C31 H39 Cl Ir N2 P
• SMILES: [Ir]12345(Cl)([P](CCn6c5nc(c6)C(C)(C)C)(c5ccccc5)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Imidazol-2-yl Complexes of Cp*Ir as Bifunctional Ambident Reactants
• Authors of publication: Valentín Miranda-Soto; Douglas B. Grotjahn; Antonio G. DiPasquale; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13200 - 13201
• a: 18.4917 ± 0.0011 Å
• b: 8.3646 ± 0.0005 Å
• c: 18.3085 ± 0.0011 Å
• α: 90°
• β: 95.023 ± 0.001°
• γ: 90°
• Cell volume: 2821 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No