Information card for entry 2108049

Structure parameters

• Formula: C8 H11 N2 O7.5
• Calculated formula: C8 H11 N2 O7.5
• SMILES: O=C1C(=O)C(O)=C1[O-].O=C(O)[C@@H]([NH3+])CC(=O)N.O
• Title of publication: Crystal structure of bis(L-asparaginium hydrogensquarate) monohydrate
• Authors of publication: Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Singh, Budhendra; Bdikin, Igor; Saini, Anupama; Gopalaiah, Kovuru; Kumar, Binay
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 347 - 359
• a: 19.7808 ± 0.0013 Å
• b: 8.9659 ± 0.0006 Å
• c: 6.0713 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1076.76 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes