Information card for entry 7029538

Structure parameters

• Formula: C15 H17 N O2 S
• Calculated formula: C15 H17 N O2 S
• SMILES: n1ccccc1c1ccc(cc1)S(=O)(=O)C(C)(C)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: 22.2664 ± 0.0012 Å
• b: 6.1121 ± 0.0004 Å
• c: 22.0876 ± 0.0011 Å
• α: 90°
• β: 110.398 ± 0.002°
• γ: 90°
• Cell volume: 2817.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No