Information card for entry 4509767

Structure parameters

• Formula: C32 H44 N12 O16 S4
• Calculated formula: C32 H44 N12 O16 S4
• SMILES: S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N
• Title of publication: Molecular Capsules in Modular Frameworks
• Authors of publication: Liu, Yuzhou; Ward, Michael D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3859
• a: 12.4998 ± 0.0007 Å
• b: 12.9588 ± 0.0007 Å
• c: 14.1936 ± 0.0008 Å
• α: 93.765 ± 0.003°
• β: 91.628 ± 0.003°
• γ: 93.254 ± 0.003°
• Cell volume: 2289.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No