Information card for entry 4327199

Structure parameters

• Formula: C17 H21 F3 N2 O3 S
• Calculated formula: C17 H21 F3 N2 O3 S
• SMILES: n1ccc(cc1)c1cc[n+](cc1)CCCCCC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Incorporation of Amphiphilic Ruthenium(II) Ammine Complexes into Langmuir-Blodgett Thin Films with Switchable Quadratic Nonlinear Optical Behavior
• Authors of publication: Leïla Boubekeur-Lecaque; Benjamin J. Coe; James A. Harris; Madeleine Helliwell; Inge Asselberghs; Koen Clays; Stijn Foerier; Thierry Verbiest
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12886 - 12899
• a: 11.615 ± 0.0002 Å
• b: 14.631 ± 0.0002 Å
• c: 22.587 ± 0.0006 Å
• α: 90°
• β: 91.255 ± 0.0007°
• γ: 90°
• Cell volume: 3837.49 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1309
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.2842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No