Information card for entry 1504415

Structure parameters

• Formula: C33 H30 Cl2 N4 O9 S8
• Calculated formula: C33 H30 Cl2 N4 O9 S8
• SMILES: Cl(=O)(=O)(=O)[O-].S1C(SC(=C1SC)SC)=C1c2ccc[nH+]c2c2ncccc12.OC
• 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: 12.3485 ± 0.0008 Å
• b: 13.1326 ± 0.001 Å
• c: 15.2098 ± 0.0013 Å
• α: 69.981 ± 0.013°
• β: 67.801 ± 0.013°
• γ: 62.584 ± 0.012°
• Cell volume: 1984.2 ± 0.4 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: 0.0828
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No