Information card for entry 7026898

Structure parameters

• Formula: C37.5 H39.5 B Cl1.5 F4 Ir N2 O2 P
• Calculated formula: C37 H39 B F4 Ir N2 O2 P
• SMILES: [Ir]([P](CC)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Stabilisation of iridium(III) fluoride complexes with NHCs.
• Authors of publication: Fawcett, John; Harding, Duncan A. J.; Hope, Eric G.; Singh, Kuldip; Solan, Gregory A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 44
• Pages of publication: 10781 - 10789
• a: 8.472 ± 0.013 Å
• b: 15.2 ± 0.02 Å
• c: 16.07 ± 0.02 Å
• α: 81.6 ± 0.02°
• β: 76.57 ± 0.02°
• γ: 76.53 ± 0.02°
• Cell volume: 1948 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No