Information card for entry 4509558

Structure parameters

• Formula: C15 H15 D2 N4 O6.5
• Calculated formula: C15 H15 D2 N4 O6.5
• SMILES: C1[N+]2(CN3CN1CN(C3)C2)[2H].C(=O)(c1cc(N(=O)=O)cc(N(=O)=O)c1)[O-].O([2H])[2H]
• Title of publication: Observation of Deuteration Effect in Co-Crystal System: Hexamethylenetetraminium 3,5-Dinitrobenzoate Hemideuterated Water
• Authors of publication: Chen, Li-Zhuang; Zhao, Hong; Ge, Jia-Zhen; Xiong, Ren-Gen; Hu, Hong-Wen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3828
• a: 6.871 ± 0.002 Å
• b: 10.724 ± 0.004 Å
• c: 21.829 ± 0.007 Å
• α: 99.543 ± 0.003°
• β: 93.469 ± 0.003°
• γ: 105.766 ± 0.005°
• Cell volume: 1517.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No