Information card for entry 1504413

Structure parameters

• Formula: C19 H17 F3 N2 O3 S5
• Calculated formula: C19 H17 F3 N2 O3 S5
• SMILES: S1C(SC(=C1SCC)SCC)=C1c2ccc[nH+]c2c2ncccc12.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study.
• Authors of publication: Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 51
• Pages of publication: 13672 - 13678
• a: 9.127 ± 0.0015 Å
• b: 11.4047 ± 0.0015 Å
• c: 11.902 ± 0.0018 Å
• α: 71.207 ± 0.011°
• β: 82.276 ± 0.012°
• γ: 79.411 ± 0.012°
• Cell volume: 1149.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No