Information card for entry 4085120

Structure parameters

• Formula: C64 H44 F2 Ir2 N4 S4
• Calculated formula: C64 H44 F2 Ir2 N4 S4
• SMILES: c12ccccc1c1[n](c3c(s1)cccc3)[Ir]132([F][Ir]24(c5ccccc5c5[n]2c2c(s5)cccc2)([F]1)c1ccccc1c1[n]4c2c(s1)cccc2)c1ccccc1c1[n]3c2c(s1)cccc2.c1ccccc1.c1ccccc1
• 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: 14.7816 ± 0.0005 Å
• b: 14.7816 ± 0.0005 Å
• c: 48.415 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10578.5 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No