Information card for entry 4347072

Structure parameters

• Formula: C41 H31 Cl3 F10 Ir N4 P
• Calculated formula: C41 H31 Cl3 F10 Ir N4 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Ir]12([n]3ccccc3c3c1cc(F)cc3F)([n]1c(cccc1)c1c2cc(F)cc1F)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.ClC(Cl)Cl
• Title of publication: Steric and Electronic Influence of Aryl Isocyanides on the Properties of Iridium(III) Cyclometalates.
• Authors of publication: Maity, Ayan; Le, Linh Q.; Zhu, Zhuan; Bao, Jiming; Teets, Thomas S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 2299 - 2308
• a: 9.4166 ± 0.0013 Å
• b: 10.9988 ± 0.0015 Å
• c: 21.153 ± 0.003 Å
• α: 98.7754 ± 0.0017°
• β: 101.979 ± 0.0017°
• γ: 103.734 ± 0.0018°
• Cell volume: 2034.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0271
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No