Information card for entry 2105990

Structure parameters

• Common name: ammonium carbonate monohydrate
• Chemical name: ammonium carbonate monohydrate
• Formula: C H10 N2 O4
• Calculated formula: C H10 N2 O4
• SMILES: C(=O)([O-])[O-].[NH4+].[NH4+].O
• Title of publication: Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate
• Authors of publication: Fortes, A. Dominic; Wood, Ian G.; Alfè, Dario; Hernández, Eduardo R.; Gutmann, Matthias J.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 948 - 962
• a: 12.056 ± 0.003 Å
• b: 4.4519 ± 0.0011 Å
• c: 11.016 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 591.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes