Information card for entry 4349641

Structure parameters

• Formula: C34 H46 Ca N6 O14
• Calculated formula: C34 H46 Ca N6 O14
• SMILES: C(=O)(c1c(cc(cc1)C(=O)[O-])NC(=O)C(=O)Nc1c(C(=O)[O-])ccc(c1)C(=O)O)O.N(C(=O)C)(C)C.N(C(=O)C)(C)C.N(C(=O)C)(C)C.[Ca+2].N(C(=O)C)(C)C
• Title of publication: Cu2+ sorption from aqueous media by a recyclable Ca2+ framework
• Authors of publication: Margariti, A.; Rapti, S.; Katsenis, A. D.; Friščić, T.; Georgiou, Y.; Manos, M. J.; Papaefstathiou, G. S.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 773
• a: 9.6342 ± 0.0019 Å
• b: 10.239 ± 0.002 Å
• c: 10.592 ± 0.002 Å
• α: 91.283 ± 0.003°
• β: 105.014 ± 0.002°
• γ: 92.062 ± 0.002°
• Cell volume: 1008 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.118
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No