Information card for entry 4509559

Structure parameters

• Formula: C13 H15 D2 N6 O6.5
• Calculated formula: C13 H15 D2 N6 O6.5
• 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: 6.951 ± 0.002 Å
• b: 10.718 ± 0.004 Å
• c: 11.123 ± 0.004 Å
• α: 102.48 ± 0.02°
• β: 98.378 ± 0.017°
• γ: 105.812 ± 0.013°
• Cell volume: 759.8 ± 0.5 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: 0.1057
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No