Information card for entry 4505156

Structure parameters

• Formula: C14 H18 N8 O10 S2
• Calculated formula: C14 H18 N8 O10 S2
• SMILES: S(=O)(=O)([O-])c1ccc(c2c(cc(S(=O)(=O)[O-])cc2)N(=O)=O)c(N(=O)=O)c1.NC(=[NH2+])N.[NH2+]=C(N)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: 14.9757 ± 0.001 Å
• b: 7.2578 ± 0.0005 Å
• c: 20.0261 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2176.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No