Information card for entry 2104760

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: 9.8642 ± 0.0001 Å
• b: 5.9636 ± 0.0001 Å
• c: 12.3046 ± 0.0002 Å
• α: 90°
• β: 93.115 ± 0.001°
• γ: 90°
• Cell volume: 722.763 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0201
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No