Information card for entry 2208111

Structure parameters

• Chemical name: L-Prolinamidium hydrogensquarate
• Formula: C9 H12 N2 O5
• Calculated formula: C9 H12 N2 O5
• SMILES: [C@@H]1([NH2+]CCC1)C(=O)N.C1(=O)C(=O)C(O)=C1[O-]
• Title of publication: <small>L</small>-Prolinamidium hydrogensquarate
• Authors of publication: Tsonko Kolev; Denitsa Yancheva; Michael Spiteller; William S. Sheldrick; Heike Mayer-Figge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o463 - o465
• a: 25.904 ± 0.004 Å
• b: 5.9781 ± 0.0011 Å
• c: 6.5805 ± 0.0009 Å
• α: 90°
• β: 100.724 ± 0.017°
• γ: 90°
• Cell volume: 1001.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes