Information card for entry 4509948

Structure parameters

• Formula: C16 H34 Co2 N10 O18
• Calculated formula: C16 H34 Co2 N10 O18
• SMILES: c1nc(c2c(n1)[n](c[nH]2)[Co]([OH2])([n]1c2c(c(ncn2)N)[nH]c1)([OH2])([OH2])[OH2])N.O.O.C1(=O)CC(=O)O[Co]2(O1)([OH2])([OH2])OC(=O)CC(=O)O2.O.O
• 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: 14.2033 ± 0.0008 Å
• b: 14.7848 ± 0.0008 Å
• c: 7.0659 ± 0.0003 Å
• α: 90°
• β: 102.643 ± 0.002°
• γ: 90°
• Cell volume: 1447.81 ± 0.13 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: 0.0533
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No