Information card for entry 4334788

Structure parameters

• Formula: C18 H13 F3 N4 O3 S
• Calculated formula: C18 H13 F3 N4 O3 S
• SMILES: c1ccc2ccn(c2n1)c1cccc(c2cccc[nH+]2)n1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: A Polyaromatic Terdentate Binding Unit with Fused 5,6-Membered Chelates for Complexing s-, p-, d-, and f-Block Cations
• Authors of publication: Thi Nhu Y Hoang; Marie Humbert-Droz; Thibault Dutronc; Laure Guénée; Céline Besnard; Claude Piguet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5570 - 5580
• a: 6.94004 ± 0.00012 Å
• b: 11.60676 ± 0.00013 Å
• c: 22.9171 ± 0.0003 Å
• α: 90°
• β: 98.1622 ± 0.0015°
• γ: 90°
• Cell volume: 1827.3 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No