Information card for entry 4510643

Structure parameters

• Chemical name: catena-Poly[diaqua(mu-isophthalato-k2O,O':kO'')(9-methyladenine-kN7)copper(II)]
• Formula: C14 H15 Cu N5 O6
• Calculated formula: C14 H15 Cu N5 O6
• Title of publication: Structural Diversity in a Copper(II)/Isophthalato/9-Methyladenine System. From One- to Three-Dimensional Metal-Biomolecule Frameworks
• Authors of publication: Pérez-Yáñez, Sonia; Beobide, Garikoitz; Castillo, Oscar; Cepeda, Javier; Luque, Antonio; Román, Pascual
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 3057
• a: 9.289 ± 0.004 Å
• b: 10.21 ± 0.005 Å
• c: 17.241 ± 0.007 Å
• α: 90°
• β: 99.938 ± 0.003°
• γ: 90°
• Cell volume: 1610.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No