Information card for entry 4003674

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: 9.696 ± 0.002 Å
• b: 14.231 ± 0.003 Å
• c: 14.463 ± 0.003 Å
• α: 61.9 ± 0.03°
• β: 80.4 ± 0.01°
• γ: 81.798 ± 0.01°
• Cell volume: 1731 ± 0.8 ų
• Cell temperature: 338 K
• Ambient diffraction temperature: 338.01 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: 0.0993
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No