Information card for entry 4102549

Structure parameters

• Common name: JK_00K
• Formula: C43 H32 B Cl F20 Ir N2 P
• Calculated formula: C43 H32 B Cl F20 Ir N2 P
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345([n]2c([nH]cc2)[P]1(C(C)C)C(C)C)Cl)C)C)C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 15.407 ± 0.0016 Å
• b: 12.52 ± 0.0013 Å
• c: 23.931 ± 0.002 Å
• α: 90°
• β: 104.693 ± 0.002°
• γ: 90°
• Cell volume: 4465.2 ± 0.8 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 8
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No