Information card for entry 2207587

Structure parameters

• Chemical name: 1-(Aminocarbonyl)ethylammonium hydrogensquarate monohydrate
• Formula: C7 H12 N2 O6
• Calculated formula: C7 H12 N2 O6
• SMILES: C(=O)(N)[C@@H]([NH3+])C.C1(=O)C(=O)C(O)=C1[O-].O
• Title of publication: 1-(Aminocarbonyl)ethylammonium hydrogensquarate monohydrate
• Authors of publication: Tsonko Kolev; Michael Spiteller; William S. Sheldrick; Heike Mayer-Figge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4292 - o4294
• a: 6.2189 ± 0.0012 Å
• b: 6.4643 ± 0.0013 Å
• c: 12.79 ± 0.003 Å
• α: 90°
• β: 101.8 ± 0.03°
• γ: 90°
• Cell volume: 503.3 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes