Information card for entry 4085122

Structure parameters

• Formula: C31 H24 Cl Ir N4 S2
• Calculated formula: C31 H24 Cl Ir N4 S2
• SMILES: c12ccccc1sc1c3ccccc3[Ir]3(c4c(c5[n]3c3ccccc3s5)cccc4)([n]21)([n]1c(C)cc(C)[nH]1)Cl
• 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: 10.399 ± 0.006 Å
• b: 16.928 ± 0.009 Å
• c: 15.294 ± 0.008 Å
• α: 90°
• β: 94.013 ± 0.007°
• γ: 90°
• Cell volume: 2686 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No