Information card for entry 2102084

Structure parameters

• Common name: Ammonium copper Tutton salt
• Formula: Cu H20 N2 O14 S2
• Calculated formula: Cu H20 N2 O14 S2
• SMILES: [Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[NH4+].O=S(=O)([O-])[O-].[NH4+].[O-]S(=O)(=O)[O-]
• Title of publication: Bonding effects and the crystal structures of (NH~4~)~2~[Cu(H~2~O)~6~](SO~4~)~2~ and its H~2~^18^O substituted form at 9.5K
• Authors of publication: Figgis, Brian N.; Sobolev, Alexandre N.; Simmons, Charles J.; Hitchman, Michael A.; Stratemeier, Horst; Riley, Mark J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 438 - 443
• a: 9.0964 ± 0.0009 Å
• b: 12.2225 ± 0.0011 Å
• c: 6.3447 ± 0.0007 Å
• α: 90°
• β: 106.295 ± 0.007°
• γ: 90°
• Cell volume: 677.07 ± 0.12 ų
• Cell temperature: 9.5 ± 0.2 K
• Ambient diffraction temperature: 9.5 ± 0.2 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 all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes