Information card for entry 4080931

Structure parameters

• Formula: C19 H26 Cl F6 Ir N3 P
• Calculated formula: C19 H26 Cl F6 Ir N3 P
• SMILES: [IrH]1234(Cl)([NH2]Cc5c(N6C=1N(C=C6)C)cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Primary Amine Functionalized N-Heterocyclic Carbene Complexes of Iridium: Synthesis, Structure, and Catalysis
• Authors of publication: O, Wylie W. N.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3808
• a: 9.2564 ± 0.0003 Å
• b: 9.587 ± 0.0003 Å
• c: 13.6385 ± 0.0006 Å
• α: 107.41 ± 0.002°
• β: 91.275 ± 0.002°
• γ: 111.138 ± 0.002°
• Cell volume: 1065.57 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No