Information card for entry 7042571

Structure parameters

• Formula: C41 H31 Cl3 F10 Ir N4 O4 P
• Calculated formula: C41 H31 Cl3 F10 Ir N4 O4 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Ir]12([n]3ccccc3c3c1cc(F)cc3F)([n]1ccccc1c1c2cc(F)cc1F)(C#[N]c1c(OC)cc(OC)cc1)C#[N]c1c(OC)cc(OC)cc1.ClC(Cl)Cl
• Title of publication: Bis-cyclometalated iridium complexes with electronically modified aryl isocyanide ancillary ligands.
• Authors of publication: Na, Hanah; Maity, Ayan; Teets, Thomas S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5008 - 5016
• a: 18.208 ± 0.007 Å
• b: 18.107 ± 0.007 Å
• c: 13.661 ± 0.005 Å
• α: 90°
• β: 105.237 ± 0.005°
• γ: 90°
• Cell volume: 4346 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• 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: 0.021
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No