Information card for entry 1558549

Structure parameters

• Common name: Diammonium Hexaaquacopper Disulfate (ND4)2Cu(SO4)2.6D2O
• Formula: Cu D20 N2 O14 S2
• Calculated formula: Cu D20 N2 O14 S2
• SMILES: [Cu]([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])[O]([2H])[2H].O=S(=O)([O-])[O-].[N+]([2H])([2H])([2H])[2H].[O-]S(=O)(=O)[O-].[N+]([2H])([2H])([2H])[2H]
• Title of publication: Single-Crystal Neutron Diffraction Study of Diammonium Hexaaquacopper Disulfate at 15 and 293 K. Investigation of Anharmonic Thermal Motion
• Authors of publication: Iversen, Bo Brummerstedt; Larsen, Finn Krebs; Reynolds, Philip A.; Figgis, Brian N.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 800 - 809
• a: 9.386 ± 0.003 Å
• b: 12.647 ± 0.007 Å
• c: 6.055 ± 0.002 Å
• α: 90°
• β: 107.17 ± 0.03°
• γ: 90°
• Cell volume: 686.7 ± 0.5 ų
• Ambient diffraction temperature: 15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.024
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.013 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No