Information card for entry 4079864

Structure parameters

• Formula: C18 H20 B F4 Ir N2
• Calculated formula: C18 H20 B F4 Ir N2
• SMILES: [Ir]1234([n]5c(cccc5)c5cccc[n]15)[CH]1=[CH]2CC[CH]4=[CH]3CC1.[B](F)(F)(F)[F-]
• Title of publication: A Noninnocent Cyclooctadiene (COD) in the Reaction of an “Ir(COD)(OAc)” Precursor with Imidazolium Salts
• Authors of publication: Rahaman, S. M. Wahidur; Dinda, Shrabani; Sinha, Arup; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 192
• a: 17.9306 ± 0.0014 Å
• b: 11.7882 ± 0.0014 Å
• c: 18.5379 ± 0.0017 Å
• α: 90°
• β: 107.018 ± 0.002°
• γ: 90°
• Cell volume: 3746.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No