Information card for entry 4509947

Structure parameters

• Formula: C16 H22 N10 O12 Zn2
• Calculated formula: C16 H22 N10 O12 Zn2
• SMILES: c1nc(c2c3[n]1[Zn]145(OC(=O)CC(=O)[O]5[Zn]5([n]6cnc(c7c6[n]1c[nH]7)N)([n]3c[nH]2)([OH2])[O]4C(=O)CC(=O)O5)[OH2])N.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: 7.0521 ± 0.0003 Å
• b: 10.505 ± 0.0003 Å
• c: 16.0669 ± 0.0006 Å
• α: 90°
• β: 90.121 ± 0.002°
• γ: 90°
• Cell volume: 1190.27 ± 0.08 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: 0.0276
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No