Information card for entry 2104761

Structure parameters

• Common name: 3NA SA double salt
• Formula: H20 N8 O13 S
• Calculated formula: H20 N8 O13 S
• SMILES: [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].S(=O)(=O)([O-])[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Structures of relevant ammonium salts in fertilizers
• Authors of publication: Montejo-Bernardo, J. M.; García-Granda, S.; Fernández-González, A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: 358 - 365
• a: 9.9566 ± 0.0003 Å
• b: 5.9332 ± 0.0002 Å
• c: 12.4161 ± 0.0003 Å
• α: 90°
• β: 92.817 ± 0.002°
• γ: 90°
• Cell volume: 732.59 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No