Information card for entry 7036524

Structure parameters

• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: S(=O)(=O)([O-])Cn1cc[n+](c1)c1c(cc(cc1C)C)C
• Title of publication: Ruthenium(ii) and iridium(iii) complexes featuring NHC-sulfonate chelate.
• Authors of publication: Rajaraman, A.; Sahoo, A. R.; Hild, F.; Fischmeister, C.; Achard, M.; Bruneau, C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17467 - 17472
• a: 7.6934 ± 0.0003 Å
• b: 21.5785 ± 0.0007 Å
• c: 7.8789 ± 0.0003 Å
• α: 90°
• β: 94.751 ± 0.001°
• γ: 90°
• Cell volume: 1303.5 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No