Information card for entry 7113454

Structure parameters

• Formula: C9 H7 N3 O7
• Calculated formula: C9 H7 N3 O7
• SMILES: c1cc(cc(c1NC(=O)C(=O)OC)N(=O)=O)N(=O)=O
• Title of publication: The first observation of nitrogen‒carbonyl bonding: self-assembly of N-oxalyl 2,4-dinitroanilide assisted by a weak N⋯O=C interaction
• Authors of publication: Yin, Zhenming; Jiang, Ling; He, Jiaqi; Cheng, Jin-Pei
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 2326 - 2327
• a: 12.81 ± 0.003 Å
• b: 4.645 ± 0.002 Å
• c: 18.34 ± 0.005 Å
• α: 90°
• β: 99.33 ± 0.01°
• γ: 90°
• Cell volume: 1076.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2132
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104783
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No