Information card for entry 8104881

Structure parameters

• Chemical name: dipentaerthritol hexanitrate
• Formula: C10 H16 N6 O19
• Calculated formula: C10 H16 N6 O19
• SMILES: C(C(CON(=O)=O)(CON(=O)=O)COCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O
• Title of publication: The crystal structure of dipentaerthritol hexanitrate, C10H16N6O19
• Authors of publication: Zheng, Yue; Lizhen, Chen; Hui, Chao; Chenglong, Wei; Zhihua, Li; Duanlin, Cao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 55 - 56
• a: 29.98 ± 0.007 Å
• b: 8.4695 ± 0.0017 Å
• c: 20.719 ± 0.004 Å
• α: 90°
• β: 128.124 ± 0.007°
• γ: 90°
• Cell volume: 4138.6 ± 1.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.1176
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No