Information card for entry 4509946

Structure parameters

• Formula: C8 H9 Cu N5 O5
• Calculated formula: C8 H9 Cu N5 O5
• Title of publication: Metallo-Supramolecular Structures by Self-Assembly through Weak Interactions in Mixed Ligand Metal Complexes of Adenine and Malonate
• Authors of publication: El Bakkali, H.; Castiñeiras, A.; García-Santos, I.; González-Pérez, J. M.; Niclós-Gutiérrez, J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 249
• a: 9.793 ± 0.0005 Å
• b: 14.477 ± 0.0007 Å
• c: 7.6369 ± 0.0004 Å
• α: 90°
• β: 106.032 ± 0.003°
• γ: 90°
• Cell volume: 1040.6 ± 0.09 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: 0.0313
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No