Information card for entry 2102682

Structure parameters

• Common name: 2,2-aziridinedicarboxamide
• Chemical name: 2,2-aziridinedicarboxamide
• Formula: C4 H7 N3 O2
• Calculated formula: C4 H7 N3 O2
• SMILES: O=C(N)C1(NC1)C(=O)N
• Title of publication: Pitfalls of data mining: triclinic polymorph of 2,2-aziridinedicarboxamide revisited
• Authors of publication: Podsiadło, Marcin; Dziubek, Kamil F.; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: 118 - 123
• a: 15.829 ± 0.002 Å
• b: 12.381 ± 0.002 Å
• c: 12.391 ± 0.002 Å
• α: 90 ± 0.1°
• β: 74.3 ± 0.1°
• γ: 83.1 ± 0.1°
• Cell volume: 2319.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No