Information card for entry 4510646

Structure parameters

• Chemical name: Poly[aquabis(mu-isophthalato-kO:kO':k2O'',O''')(mu-9-methyladenina-kN1:kN7) dicopper(II)‒water (1/1)]
• Formula: C22 H19 Cu2 N5 O10
• Calculated formula: C22 H17 Cu2 N5 O10
• 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: 9.628 ± 0.001 Å
• b: 19.315 ± 0.001 Å
• c: 14.872 ± 0.001 Å
• α: 90°
• β: 108.705 ± 0.003°
• γ: 90°
• Cell volume: 2619.6 ± 0.4 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No