Information card for entry 7243374

Structure parameters

• Chemical name: N,N-dimethylurea 2,4-dinitrobenzoate 1:1
• Formula: C10 H12 N4 O7
• Calculated formula: C10 H12 N4 O7
• SMILES: c1(c(N(=O)=O)cc(N(=O)=O)cc1)C(=O)[O-].OC(=[NH2+])N(C)C
• 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: 19.157 ± 0.006 Å
• b: 5.791 ± 0.002 Å
• c: 22.956 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2546.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2142
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.25 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No