Information card for entry 4003679

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: 11.435 ± 0.004 Å
• b: 12.244 ± 0.004 Å
• c: 12.327 ± 0.004 Å
• α: 75.535 ± 0.016°
• β: 89.055 ± 0.016°
• γ: 84.774 ± 0.019°
• Cell volume: 1664.2 ± 1 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250.01 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No