Information card for entry 4003681

Structure parameters

• Formula: C20 H24 N2 O6
• Calculated formula: C20 H24 N2 O6
• Title of publication: A Mechanism for Reversible Solid-State Transitions Involving Nitro Torsion
• Authors of publication: Gui, Yue; Yao, Xin; Guzei, Ilia A.; Aristov, Michael M.; Yu, Junguang; Yu, Lian
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• Journal volume: 32
• Journal issue: 18
• Pages of publication: 7754 - 7765
• a: 10.784 ± 0.006 Å
• b: 15.647 ± 0.01 Å
• c: 11.918 ± 0.007 Å
• α: 90°
• β: 102.459 ± 0.014°
• γ: 90°
• Cell volume: 1964 ± 2 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 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: 0.0482
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No