Information card for entry 4315415

Structure parameters

• Formula: C20 H19 F6 N3 O8 S3
• Calculated formula: C20 H19 F6 N3 O8 S3
• SMILES: s1[n+](cc[n+]1c1ccc(OC)cc1)c1ccc(OC)cc1.O=S([O-])(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.N#CC
• 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: 7.2453 ± 0.0009 Å
• b: 16.174 ± 0.002 Å
• c: 22.279 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2610.8 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No