Information card for entry 7208385

Structure parameters

• Formula: C10 H30 Mg N2 O20 P2
• Calculated formula: C10 H22 Mg N2 O20 P2
• SMILES: P(=O)(O[Mg]([OH2])(OC(=O)C[NH+](CP(=O)([O-])O)CC(=O)O)([OH2])([OH2])[OH2])(C[NH+](CC(=O)[O-])CC(=O)O)O.O.O
• Title of publication: Crystal engineering in confined spaces. A novel method to grow crystalline metal phosphonates in alginate gel systems
• Authors of publication: Stavgianoudaki, Nikoleta; Papathanasiou, Konstantinos E.; Colodrero, Rosario M. P.; Choquesillo-Lazarte, Duane; Garcia-Ruiz, Juan M.; Cabeza, Aurelio; Aranda, Miguel A. G.; Demadis, Konstantinos D.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 5385
• a: 7.098 ± 0.002 Å
• b: 26.678 ± 0.008 Å
• c: 12.591 ± 0.003 Å
• α: 90°
• β: 91.191 ± 0.015°
• γ: 90°
• Cell volume: 2383.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1624
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No