Information card for entry 7243377

Structure parameters

• Chemical name: N,N-dimethylurea 3,5-dinitrobenzoic acid 2:2
• Formula: C10 H12 N4 O7
• Calculated formula: C10 H12 N4 O7
• SMILES: c1(cc(cc(N(=O)=O)c1)N(=O)=O)C(=O)O.O=C(N(C)C)N
• Title of publication: A quantum crystallographic approach to short hydrogen bonds.
• Authors of publication: Saunders, Lucy K.; Pallipurath, Anuradha R.; Gutmann, Matthias J.; Nowell, Harriott; Zhang, Ningjin; Allan, David R.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 35
• Pages of publication: 6180 - 6190
• a: 28.3783 ± 0.0001 Å
• b: 6.0988 ± 0.0003 Å
• c: 29.7998 ± 0.0001 Å
• α: 90°
• β: 92.511 ± 0.0004°
• γ: 90°
• Cell volume: 5152.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7239
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No