Information card for entry 4508287

Structure parameters

• Formula: C16 H24 N8 O12 S2
• Calculated formula: C16 H24 N8 O12 S2
• SMILES: c1(S(=O)(=O)[O-])cc(ccc1/C=C/c1c(cc(cc1)N(=O)=O)S(=O)(=O)[O-])N(=O)=O.C(=[NH2+])(N)N.O.C(=[NH2+])(N)N.O
• Title of publication: Layered Dinitrostilbene-Based Molecular Solids with Tunable Micro/Nanostructures and the Reversible Fluorescent Response to Explosives
• Authors of publication: Yan, Dongpeng; Lin, Yanjun; Meng, Qingyun; Zhao, Minjun; Wei, Min
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4495
• a: 6.7916 ± 0.001 Å
• b: 10.8568 ± 0.0015 Å
• c: 16.137 ± 0.003 Å
• α: 90°
• β: 96.622 ± 0.018°
• γ: 90°
• Cell volume: 1181.9 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No