Information card for entry 4315418

Structure parameters

• Formula: C28 H20 F6 N2 O6 S3
• Calculated formula: C28 H20 F6 N2 O6 S3
• SMILES: s1[n+](c(c([n+]1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Reactions of α-Diimine Ligands with the in Situ Generated "S(OTf)2" Synthon
• Authors of publication: Caleb D. Martin; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4324 - 4330
• a: 10.446 ± 0.002 Å
• b: 11.972 ± 0.002 Å
• c: 13.97 ± 0.003 Å
• α: 113.3 ± 0.03°
• β: 94.4 ± 0.03°
• γ: 108.73 ± 0.03°
• Cell volume: 1477.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No