Information card for entry 4341214

Structure parameters

• Formula: C3 H6 N2 O4
• Calculated formula: C3 H6 N2 O4
• SMILES: O(C(=O)NN(=O)=O)CC
• Title of publication: Activation of nitrogen brønsted acids: synthesis and reactivity of a new class of nitrogen Acid complexes.
• Authors of publication: Bohle, D. Scott; Chua, Zhijie
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 11160 - 11172
• a: 9.909 ± 0.004 Å
• b: 6.084 ± 0.002 Å
• c: 9.487 ± 0.004 Å
• α: 90°
• β: 103.643 ± 0.004°
• γ: 90°
• Cell volume: 555.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No