Information card for entry 7043253

Structure parameters

• Formula: C108 H64 Ca4 O21
• Calculated formula: C108 H64 Ca4 O21
• SMILES: C(=O)([O-])c1cc2C3(c4c(ccc(C(=O)[O-])c4)c4c3cccc4)c3c(c2cc1)cccc3.[O-]C(=O)c1ccc2c(c1)C1(c3c(ccc(C(=O)[O-])c3)c3c1cccc3)c1c2cccc1.C(c1ccc2c(c1)C1(c3c2cccc3)c2c(ccc(C(=O)[O-])c2)c2c1cccc2)(=O)[O-].C(=O)(c1ccc2c(c1)C1(c3c(ccc(C(=O)[O-])c3)c3c1cccc3)c1c2cccc1)[O-].[OH2][Ca][O]([Ca][OH2])([Ca][OH2])[Ca][OH2]
• Title of publication: A two-dimensional porous framework: solvent-induced structural transformation and selective adsorption towards malachite green
• Authors of publication: Li, Huanzhi; Fang, Xueting; Ma, Sha; Niu, Yan-Fei; Zhao, Xiao-li; Xu, Jiaqiang; Duan, Zhiming
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.3902 ± 0.0012 Å
• b: 13.3902 ± 0.0012 Å
• c: 35.51 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6366.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1896
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No