Information card for entry 3000007

Structure parameters

• Formula: C32 H36 N14 O8 S2 Zn
• Calculated formula: C32 H36 N14 O8 S2 Zn
• SMILES: [OH2][Zn]([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: 8.346 ± 0.0008 Å
• b: 10.1959 ± 0.001 Å
• c: 11.705 ± 0.0011 Å
• α: 100.431 ± 0.001°
• β: 97.247 ± 0.002°
• γ: 94.369 ± 0.001°
• Cell volume: 966.73 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes