Information card for entry 4003684

Structure parameters

• Formula: C17 H18 N2 O6
• Calculated formula: C17 H18 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: 19.065 ± 0.006 Å
• b: 11.506 ± 0.004 Å
• c: 15.109 ± 0.005 Å
• α: 90°
• β: 108.962 ± 0.018°
• γ: 90°
• Cell volume: 3134.5 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No