Information card for entry 7022839

Structure parameters

• Formula: C32.5 H27 Ir N4 O2.5 S
• Calculated formula: C32.5 H27 Ir N4 O2.5 S
• SMILES: c12ccccc1c1cccc[n]1[Ir]132(c2ccccc2c2cccc[n]12)N1C(=CS(=O)(=O)C=C1c1cccc[n]31)C.CO
• Title of publication: A rare case of dual emission in a neutral heteroleptic iridium(III) complex.
• Authors of publication: Ladouceur, Sébastien; Donato, Loïc; Romain, Maxime; Mudraboyina, Bhanu P.; Johansen, Michael B.; Wisner, James A.; Zysman-Colman, Eli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8838 - 8847
• a: 8.749 ± 0.0002 Å
• b: 16.2451 ± 0.0004 Å
• c: 21.1497 ± 0.0004 Å
• α: 104.151 ± 0.001°
• β: 94.465 ± 0.001°
• γ: 102.117 ± 0.001°
• Cell volume: 2823.24 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No