Information card for entry 7126943

Structure parameters

• Formula: C3 H21 B2 N3 O12
• Calculated formula: C3 H21 B2 N3 O12
• SMILES: O=C[O-].OB(O)O.OB(O)O.[O-]C=O.O=C[O-].[NH4+].[NH4+].[NH4+]
• Title of publication: (NH₄)₃[B(OH)₃]₂(COOH)₃: a graphite-like UV nonlinear optical material with a large birefringence <i>via</i> structural optimization.
• Authors of publication: Deng, Yalan; Wang, Lei; Ge, Yuwei; Huang, Ling; Gao, Daojiang; Bi, Jian; Zou, Guohong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 69
• Pages of publication: 9982 - 9985
• a: 10.6478 ± 0.0012 Å
• b: 3.6669 ± 0.0005 Å
• c: 18.5931 ± 0.0018 Å
• α: 90°
• β: 90.737 ± 0.004°
• γ: 90°
• Cell volume: 725.9 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No