Information card for entry 4505159

Structure parameters

• Formula: C18 H26 Cl2 N6 O6 S2
• Calculated formula: C10.2857 H14.8571 Cl1.14286 N3.42857 O3.42857 S1.14286
• SMILES: c1(c(c(c(c(c1)C)c1c(cc(c(c1C)Cl)S(=O)(=O)[O-])C)C)Cl)S(=O)(=O)[O-].[NH2+]=C(N)N.NC(=[NH2+])N
• Title of publication: Chiral Discrimination in Low-Density Hydrogen-Bonded Frameworks
• Authors of publication: Custelcean, Radu; Ward, Michael D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2277
• a: 25.574 ± 0.005 Å
• b: 14.097 ± 0.003 Å
• c: 11.77 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4243.3 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1811
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No