Information card for entry 3000004

Structure parameters

• Formula: C22 H32 Mn N12 O10
• Calculated formula: C22 H32 Mn N12 O10
• SMILES: n1ccc(cc1)c1ccncc1.[OH2][Mn]([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: 8.557 ± 0.0012 Å
• b: 9.1663 ± 0.0013 Å
• c: 10.95 ± 0.0015 Å
• α: 108.647 ± 0.002°
• β: 108.125 ± 0.002°
• γ: 101.431 ± 0.002°
• Cell volume: 729.94 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No