Information card for entry 4509768

Structure parameters

• Formula: C28 H36 N12 O16 S8
• Calculated formula: C28 H36 N12 O16 S8
• SMILES: c1c(cc2c(c1Sc1cc(cc(c1O)Sc1cc(cc(c1O)Sc1cc(cc(c1O)S2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)[O-].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: 12.821 ± 0.002 Å
• b: 24.344 ± 0.004 Å
• c: 13.9498 ± 0.0019 Å
• α: 90°
• β: 90.829 ± 0.011°
• γ: 90°
• Cell volume: 4353.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1408
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No