Information card for entry 4085121

Structure parameters

• Formula: C31 H24 F Ir N4 S2
• Calculated formula: C31 H24 F Ir N4 S2
• SMILES: [Ir]12(F)([n]3c4ccccc4sc3c3ccccc13)([n]1c3ccccc3sc1c1ccccc21)[n]1[nH]c(C)cc1C
• Title of publication: Fluoride Complexes of Cyclometalated Iridium(III)
• Authors of publication: Maity, Ayan; Stanek, Robert J.; Anderson, Bryce L.; Zeller, Matthias; Hunter, Allen D.; Moore, Curtis E.; Rheingold, Arnold L.; Gray, Thomas G.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 109
• a: 10.291 ± 0.003 Å
• b: 17.035 ± 0.005 Å
• c: 15.064 ± 0.004 Å
• α: 90°
• β: 95.208 ± 0.004°
• γ: 90°
• Cell volume: 2629.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No