Information card for entry 4085124

Structure parameters

• Formula: C31 H24 Cl0.13 Ir N6.6 S2
• Calculated formula: C31 H24 Cl0.133 Ir N6.601 S2
• SMILES: c12ccccc1c1[n](c3c(cccc3)s1)[Ir]12(c2ccccc2c2[n]1c1c(cccc1)s2)(n1c(C)cc(C)[nH]1)N=N#N.c12ccccc1c1[n](c3c(cccc3)s1)[Ir]12(c2ccccc2c2[n]1c1c(cccc1)s2)(n1c(C)cc(C)[nH]1)N=N#N.c12ccccc1c1[n](c3c(cccc3)s1)[Ir]12(c2ccccc2c2[n]1c1c(cccc1)s2)(n1c(C)cc(C)[nH]1)N=N#N.c12ccccc1c1[n](c3c(cccc3)s1)[Ir]12(c2ccccc2c2[n]1c1c(cccc1)s2)(n1c(C)cc(C)[nH]1)N=N#N.c12ccccc1c1[n](c3c(cccc3)s1)[Ir]12(c2ccccc2c2[n]1c1c(cccc1)s2)(n1c(C)cc(C)[nH]1)N=N#N.c12ccccc1c1[n](c3c(cccc3)s1)[Ir]12(c2ccccc2c2[n]1c1c(cccc1)s2)(n1c(C)cc(C)[nH]1)N=N#N.c12ccccc1c1[n](c3c(cccc3)s1)[Ir]12(c2ccccc2c2[n]1c1c(cccc1)s2)(n1c(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: 10.204 ± 0.004 Å
• b: 17.3 ± 0.008 Å
• c: 15.848 ± 0.007 Å
• α: 90°
• β: 91.957 ± 0.007°
• γ: 90°
• Cell volume: 2796 ± 2 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: 0.0619
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No