Information card for entry 7127719

Structure parameters

• Formula: C6 H16 Cl2 N12 O
• Calculated formula: C6 H16 Cl2 N12 O
• Title of publication: 2(C₃H₇N₆)⁺·2Cl^-·H₂O: an ultraviolet nonlinear optical crystal with large birefrigence and strong second-harmonic generation.
• Authors of publication: Liu, Lehui; Hu, Chun-Li; Bai, Zhiyong; Yuan, Feifei; Huang, Yisheng; Zhang, Lizhen; Lin, Zhoubin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 93
• Pages of publication: 14657 - 14660
• a: 16.7812 ± 0.0005 Å
• b: 12.2467 ± 0.0004 Å
• c: 6.9816 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1434.82 ± 0.08 ų
• Cell temperature: 300 ± 0.11 K
• Ambient diffraction temperature: 300 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No