Information card for entry 3000003

Structure parameters

• Formula: C32 H36 Cd N14 O8 S2
• Calculated formula: C32 H36 Cd N14 O8 S2
• SMILES: [OH2][Cd]([n]1ccc(cc1)Sc1ccncc1)([n]1ccc(cc1)Sc1ccncc1)([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: 8.4223 ± 0.0006 Å
• b: 10.1249 ± 0.0007 Å
• c: 11.7854 ± 0.0008 Å
• α: 100.942 ± 0.001°
• β: 99.816 ± 0.001°
• γ: 94.821 ± 0.001°
• Cell volume: 965.22 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No