Information card for entry 7028296

Structure parameters

• Formula: C12 H12 N2 S2
• Calculated formula: C12 H12 N2 S2
• SMILES: n1c(c2cc(ccn2)SC)cc(cc1)SC
• Title of publication: Thienylpyridine-based cyclometallated iridium(III) complexes and their use in solid state light-emitting electrochemical cells.
• Authors of publication: Bünzli, Andreas M; Bolink, Henk J.; Constable, Edwin C.; Housecroft, Catherine E.; Junquera-Hernández, José M; Neuburger, Markus; Ortí, Enrique; Pertegás, Antonio; Serrano-Pérez, Juan J; Tordera, Daniel; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 738 - 750
• a: 8.5217 ± 0.0008 Å
• b: 5.3745 ± 0.0005 Å
• c: 12.8745 ± 0.001 Å
• α: 90°
• β: 105.203 ± 0.004°
• γ: 90°
• Cell volume: 569.01 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No