Information card for entry 1504412

Structure parameters

• Formula: C18 H16 N2 S4
• Calculated formula: C18 H16 N2 S4
• SMILES: S1C(SC(=C1SCC)SCC)=C1c2cccnc2c2ncccc12
• 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: 9.894 ± 0.003 Å
• b: 13.952 ± 0.004 Å
• c: 14.722 ± 0.004 Å
• α: 106.546 ± 0.003°
• β: 106.556 ± 0.003°
• γ: 103.482 ± 0.003°
• Cell volume: 1754.7 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No