Information card for entry 7029536

Structure parameters

• Formula: C12 H11 N O2 S
• Calculated formula: C12 H11 N O2 S
• SMILES: S(=O)(=O)(c1ccc(c2ncccc2)cc1)C
• Title of publication: Green-emitting iridium(iii) complexes containing sulfanyl- or sulfone-functionalized cyclometallating 2-phenylpyridine ligands.
• Authors of publication: Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5343 - 5356
• a: 23.4437 ± 0.0015 Å
• b: 7.1763 ± 0.0005 Å
• c: 16.5008 ± 0.0011 Å
• α: 90°
• β: 129.026 ± 0.003°
• γ: 90°
• Cell volume: 2156.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No