Information card for entry 7237284

Structure parameters

• Formula: C13 H18 N4 O7
• Calculated formula: C13 H18 N4 O7
• Title of publication: Switchable behaviors of quadratic nonlinear optical properties originating from bi-step phase transitions in a molecule-based crystal
• Authors of publication: Tao, Kewen; Wu, Zhenyue; Han, Shiguo; Zhang, Jing; Ji, Chengmin; Wang, Yuyin; Zhang, Weichuan; Luo, Junhua; Sun, Zhihua
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 4150
• a: 6.7455 ± 0.0002 Å
• b: 18.3207 ± 0.0006 Å
• c: 12.8506 ± 0.0005 Å
• α: 90°
• β: 93.473 ± 0.004°
• γ: 90°
• Cell volume: 1585.19 ± 0.09 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 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: 0.0801
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No