Information card for entry 4329953

Structure parameters

• Formula: C25 H17 F6 N3 O6 S2
• Calculated formula: C25 H17 F6 N3 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[nH+]1cccc2cccc(c12)c1nc(ccc1)c1cccc2ccc[nH+]c12
• Title of publication: Protonation and Complexation Properties of Polyaromatic Terdentate Six-Membered Chelate Ligands
• Authors of publication: Thi Nhu Y Hoang; Timothée Lathion; Laure Guénée; Emmanuel Terazzi; Claude Piguet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8567 - 8575
• a: 9.52829 ± 0.00013 Å
• b: 9.93085 ± 0.00013 Å
• c: 27.929 ± 0.0004 Å
• α: 90°
• β: 102.934 ± 0.0014°
• γ: 90°
• Cell volume: 2575.71 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No