Information card for entry 4102545

Structure parameters

• Formula: C26 H30 Cl4 Ir N2 P
• Calculated formula: C26 H30 Cl4 Ir N2 P
• SMILES: [Ir]1234([P](c5[nH]ccn5)(c5ccccc5)c5ccccc5)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl
• Title of publication: Multimodal Study of Secondary Interactions in Cp*Ir Complexes of Imidazolylphosphines Bearing an NH Group
• Authors of publication: Douglas B. Grotjahn; John E. Kraus; Hani Amouri; Marie-Noelle Rager; Andrew L. Cooksy; Amy J. Arita; Sara A. Cortes-Llamas; Arthur A. Mallari; Antonio G. DiPasquale; Curtis E. Moore; Louise M. Liable-Sands; James D. Golen; Lev N. Zakharov; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7919 - 7934
• a: 8.508 ± 0.0009 Å
• b: 16.9056 ± 0.0017 Å
• c: 19.041 ± 0.002 Å
• α: 90°
• β: 96.289 ± 0.002°
• γ: 90°
• Cell volume: 2722.2 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No