Information card for entry 4027733

Structure parameters

• Formula: C33 H24 F3 N5 O3 S
• Calculated formula: C33 H24 F3 N5 O3 S
• SMILES: N1c2ccccc2N(c2ccccc2)c2cc3nc4ccccc4[n+](c4ccccc4)c3cc12.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Aerial Oxidation of Protonated Aromatic Amines. Isolation, X-ray Structure, and Redox and Spectral Characteristics of N- Containing Dyes
• Authors of publication: Suman K Roy; Subhas Samanta; Mominul Sinan; Pradip Ghosh; Sreebrata Goswami
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10249 - 10259
• a: 11.9726 ± 0.0017 Å
• b: 7.679 ± 0.0011 Å
• c: 31.289 ± 0.005 Å
• α: 90°
• β: 94.058 ± 0.004°
• γ: 90°
• Cell volume: 2869.4 ± 0.7 ų
• Cell temperature: 120 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No