Information card for entry 4329950

Structure parameters

• Formula: C20 H14 F3 N5 O3 S
• Calculated formula: C20 H14 F3 N5 O3 S
• SMILES: n1cccc2ccn(c12)c1nc(n2ccc3ccc[nH+]c23)ccc1.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 24.5529 ± 0.0005 Å
• b: 6.63776 ± 0.00011 Å
• c: 24.3027 ± 0.0005 Å
• α: 90°
• β: 106.189 ± 0.002°
• γ: 90°
• Cell volume: 3803.71 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No