Information card for entry 2004639

Structure parameters

• Chemical name: 1,2,3,4-butanetetracarboxylic acid, tetra-ammonium salt, monohydrate
• Formula: C8 H24 N4 O9
• Calculated formula: C8 H24 N4 O9
• SMILES: C([C@H]([C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].O
• 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: 7.8714 ± 0.0007 Å
• b: 8.602 ± 0.002 Å
• c: 12.043 ± 0.002 Å
• α: 94.454 ± 0.008°
• β: 108.24 ± 0.02°
• γ: 94.402 ± 0.011°
• Cell volume: 767.7 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.0906
• Goodness-of-fit parameter for all reflections: 0.368
• Goodness-of-fit parameter for significantly intense reflections: 0.35
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No