Information card for entry 7057958

Structure parameters

• Formula: C14 H20 N3 O7 P
• Calculated formula: C14 H20 N3 O7 P
• Title of publication: High-temperature phase transitions, switchable dielectric behaviors and barocaloric effects in three new organic molecule-based crystals
• Authors of publication: Li, Rui-Xia; Zhou, Lin; Shi, Ping-Ping; Zheng, Xuan; Gao, Ji-Xing; Ye, Qiong; Fu, Da-Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 1
• Pages of publication: 154
• a: 12.3 ± 0.003 Å
• b: 19.943 ± 0.004 Å
• c: 7.3103 ± 0.0015 Å
• α: 90°
• β: 98.55 ± 0.03°
• γ: 90°
• Cell volume: 1773.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No