Information card for entry 7028856

Structure parameters

• Formula: C40 H32 Cl Ir N4 O4 S2
• Calculated formula: C40 H32 Cl Ir N4 O4 S2
• SMILES: [Ir]123([n]4ccccc4c4[n]1c(ccc4)c1ccccc1)([n]1ccccc1c1c2cc(cc1)S(=O)(=O)C)[n]1ccccc1c1c3cc(cc1)S(=O)(=O)C.[Cl-]
• Title of publication: Chloride ion impact on materials for light-emitting electrochemical cells.
• Authors of publication: Schneider, Gabriel E.; Bolink, Henk J.; Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Pertegàs, Antonio; Zampese, Jennifer A.; Kanitz, Andreas; Kessler, Florian; Meier, Sebastian B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 1961 - 1964
• a: 10.951 ± 0.0005 Å
• b: 19.9122 ± 0.001 Å
• c: 16.3883 ± 0.0008 Å
• α: 90°
• β: 97.298 ± 0.002°
• γ: 90°
• Cell volume: 3544.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No