Information card for entry 2004638

Structure parameters

• Common name: ammonium tricarballylate hydrate (1:1:0.5)
• Chemical name: propane-1,2,3-tricarboxylic acid, mono-ammonium salt hemi-hydrate
• Formula: C6 H12 N O6.5
• Calculated formula: C6 H11.49 N O6.5
• Title of publication: Hydrogen Bonding in 2-Methyl-1,2,3-propanetricarboxylic Acid, Ammonium Dihydrogen 1,2,3-Propanetricarboxylate Hemihydrate and Tetraammonium 1,2,3,4-Butanetetracarboxylate Monohydrate
• Authors of publication: Barnes, H. A.; Barnes, J. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 731 - 736
• a: 30.9331 ± 0.0012 Å
• b: 7.8035 ± 0.0014 Å
• c: 7.4103 ± 0.0003 Å
• α: 90°
• β: 93.565 ± 0.004°
• γ: 90°
• Cell volume: 1785.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.0866
• Goodness-of-fit parameter for all reflections: 0.889
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No