Information card for entry 4102546

Structure parameters

• Formula: C25 H44 Cl2 Ir N2 P
• Calculated formula: C25 H44 Cl2 Ir N2 P
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]2345([P](C(C)C)(C(C)C)c1[nH]c(c(C(C)C)n1)C(C)C)(Cl)Cl)C)C)C)C
• 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: 19.69 ± 0.003 Å
• b: 8.3304 ± 0.0012 Å
• c: 17.34 ± 0.003 Å
• α: 90°
• β: 99.315 ± 0.002°
• γ: 90°
• Cell volume: 2806.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No