Information card for entry 2209166

Structure parameters

• Chemical name: Pentaerythritol trinitrate succinate
• Formula: C10 H15 N3 O13
• Calculated formula: C10 H15 N3 O13
• Title of publication: Pentaerythritol trinitrate succinate: a hapten for pentaerythritol tetranitrate
• Authors of publication: Deschamps, Jeffrey R.; Charles, Paul T.; Kusterbeck, Anne W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2446 - o2448
• a: 10.3592 ± 0.0009 Å
• b: 11.9156 ± 0.001 Å
• c: 13.4905 ± 0.0011 Å
• α: 90°
• β: 92.637 ± 0.001°
• γ: 90°
• Cell volume: 1663.5 ± 0.2 ų
• Cell temperature: 306 ± 2 K
• Ambient diffraction temperature: 306 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes