Information card for entry 4117189

Structure parameters

• Formula: C5 H7 N3 O3
• Calculated formula: C5 H7 N3 O3
• SMILES: O=C(N)C(=O)[O-].[nH]1cc[nH+]c1
• Title of publication: The Oxamate Anion: A Flexible Building Block of Hydrogen-Bonded Architectures for Crystal Engineering
• Authors of publication: Christer B. Aakeröy; Deirdre P. Hughes; Mark Nieuwenhuyzen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 10134 - 10140
• a: 6.162 ± 0.003 Å
• b: 12.801 ± 0.002 Å
• c: 8.777 ± 0.001 Å
• α: 90°
• β: 96.61°
• γ: 90°
• Cell volume: 687.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections: 0.2162
• Weighted residual factors for significantly intense reflections: 0.1717
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No