Information card for entry 4500462

Structure parameters

• Formula: C17.5 H22 Cl4 N2 O5.5 S
• Calculated formula: C17.5 H16 Cl4 N2 O5.5 S
• SMILES: Clc1c([O-])c(cc(c1)S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1)Cl.[NH2+]1CC[NH2+]CC1.OC.OC
• Title of publication: Organic Complexes Built by Halogenated Molecules: Unexpectedin SituC‒N Bond Formation in Metal-Free Solvothermal Conditions
• Authors of publication: Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Cao, Rong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2035
• a: 15.543 ± 0.003 Å
• b: 15.543 ± 0.003 Å
• c: 19.21 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4640.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No