Information card for entry 1504414

Structure parameters

• Formula: C17 H13 F3 N2 O3 S5
• Calculated formula: C17 H13 F3 N2 O3 S5
• SMILES: S1C(SC(=C1SC)SC)=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: 21.068 ± 0.005 Å
• b: 14.014 ± 0.003 Å
• c: 14.368 ± 0.003 Å
• α: 90°
• β: 106.74 ± 0.006°
• γ: 90°
• Cell volume: 4062.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No