Information card for entry 3000002

Structure parameters

• Formula: C22 H32 Cd N12 O10
• Calculated formula: C22 H32 Cd N12 O10
• SMILES: n1ccc(cc1)c1ccncc1.[OH2][Cd]([OH2])([OH2])([OH2])([OH2])[OH2].O=c1n(C)c([O-])c2nnnc2n1C.O=c1n(C)c([O-])c2nnnc2n1C
• Title of publication: H-bond superstructures built by aquacomplexes and an azapurine derivative: A case of molecular recognition
• Authors of publication: Carmen R. Maldonado; Miguel Quiros; Juan M. Salas
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Pages of publication: 10390 - 10395
• a: 8.5931 ± 0.0004 Å
• b: 9.0396 ± 0.0004 Å
• c: 10.9308 ± 0.0005 Å
• α: 109.292 ± 0.001°
• β: 107.638 ± 0.001°
• γ: 101.821 ± 0.001°
• Cell volume: 718.5 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes