Information card for entry 8102205

Structure parameters

• Chemical name: nonafluorobutane-1-sulfonic acid (2-(4-(4-diethyliminium-but-2-enylidene)-4H-pyridazin-1-yl)phenylimide
• Formula: C22 H21 F9 N4 O2 S
• Calculated formula: C22 H21 F9 N4 O2 S
• SMILES: S(=O)(=O)([N-]c1c([n+]2ncc(cc2)/C=C/C=C/N(CC)CC)cccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: Crystal structure nonafluorobutane-1-sulfonic acid 2-(4-(4-diethyliminium-but-2-enylidene)-4H-pyridazin-1-yl)phenylimide, C22H21F9N4O2S
• Authors of publication: Thomas Ziegler; Moritz Uhde; Marius Kirchmann
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 31
• a: 15.4814 ± 0.0019 Å
• b: 11.4911 ± 0.001 Å
• c: 14.4548 ± 0.0019 Å
• α: 90°
• β: 108.459 ± 0.01°
• γ: 90°
• Cell volume: 2439.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1374
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No