Information card for entry 4334609

Structure parameters

• Formula: C28 H44 Cu2 N6 O14 P4
• Calculated formula: C28 H44 Cu2 N6 O14 P4
• SMILES: C([N]12[Cu](OP(=O)(O)C2)([n]2ccccc2)([n]2ccccc2)OP(=O)(C1)O)CCC[N]12CP(=O)(O)O[Cu]2(OP(=O)(C1)O)([n]1ccccc1)[n]1ccccc1.O.O
• Title of publication: Aromatic Chelator-Specific Lattice Architecture and Dimensionality in Binary and Ternary Cu(II)-Organophosphonate Materials
• Authors of publication: V. Georgantas; M. Menelaou; V. Psycharis; C. P. Raptopoulou; A. Terzis; V. Tangoulis; C. Mateescu; A. Salifoglou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4963 - 4976
• a: 10.2947 ± 0.0002 Å
• b: 17.3151 ± 0.0003 Å
• c: 11.8645 ± 0.0002 Å
• α: 90°
• β: 108.239 ± 0.001°
• γ: 90°
• Cell volume: 2008.64 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No