Information card for entry 4329952

Structure parameters

• Formula: C24 H16 F3 N3 O3 S
• Calculated formula: C24 H16 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1cccc2cccc(c12)c1[nH+]c(ccc1)c1cccc2cccnc12
• 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: 7.3518 ± 0.0003 Å
• b: 10.5566 ± 0.0004 Å
• c: 14.0959 ± 0.0006 Å
• α: 100.942 ± 0.003°
• β: 100.918 ± 0.003°
• γ: 94.309 ± 0.003°
• Cell volume: 1047.63 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No