Information card for entry 7051805

Structure parameters

• Common name: C H N4 O5, C2 H4 N3
• Formula: C3 H5 N7 O5
• Calculated formula: C3 H5 N7 O5
• SMILES: c1[nH]nc[nH+]1.C(=O)(N=N([O-])=O)NN(=O)=O
• Title of publication: Dense energetic salts of N,N′-dinitrourea (DNU)
• Authors of publication: Ye, Chengfeng; Gao, Haixiang; Twamley, Brendan; Shreeve, Jean’ne M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 317
• a: 7.6156 ± 0.0003 Å
• b: 4.9837 ± 0.0002 Å
• c: 10.3119 ± 0.0004 Å
• α: 90°
• β: 95.53 ± 0.001°
• γ: 90°
• Cell volume: 389.55 ± 0.03 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No