Information card for entry 7709104

Structure parameters

• Formula: C3 H22 As N9 O6
• Calculated formula: C3 H22 As N9 O6
• SMILES: [As](=O)([O-])([O-])[O-].NC(=[NH2+])N.NC(=[NH2+])N.C(=[NH2+])(N)N.O.O
• Title of publication: Hybrid organic-inorganic triguanidine arsenate dihydrate for ultraviolet nonlinear optical application
• Authors of publication: Wang, Dongmei; Wei, Zhuangzhuang; Bai, Zhiyong; Liu, Lehui; Lin, Zhoubin; Zhang, Lizhen
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 6.585 ± 0.0003 Å
• b: 17.7646 ± 0.0007 Å
• c: 12.3972 ± 0.0005 Å
• α: 90°
• β: 104.506 ± 0.004°
• γ: 90°
• Cell volume: 1403.99 ± 0.1 ų
• Cell temperature: 235 ± 30 K
• Ambient diffraction temperature: 235 ± 30 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0188
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No