Information card for entry 1501774

Structure parameters

• Formula: C29 H25 F4 N8 S2
• Calculated formula: C29 H25 F4 N8 S2
• SMILES: Fc1ccccc1N/N=C(/N=N/c1ccccc1F)\SS/C(=N\Nc1ccccc1F)/N=N/c1ccccc1F.CCCCCC
• Title of publication: Dithizone and Its oxidation products: a DFT, spectroscopic, and X-ray structural study.
• Authors of publication: von Eschwege, Karel G.; Conradie, Jeanet; Kuhn, Annemarie
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 51
• Pages of publication: 14637 - 14646
• a: 7.6537 ± 0.0003 Å
• b: 12.4352 ± 0.0006 Å
• c: 16.3279 ± 0.0007 Å
• α: 73.674 ± 0.002°
• β: 85.27 ± 0.002°
• γ: 76.176 ± 0.002°
• Cell volume: 1447.96 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No