Information card for entry 7712709

Structure parameters

• Formula: C9 H21 F6 N18 O P
• Calculated formula: C9 H21 F6 N18 O P
• SMILES: n1c(N)[nH+]c(nc1N)N.Nc1nc(nc(N)n1)N.Nc1nc(nc(N)n1)N.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Two UV Optical Crystals with Strong Optical Anisotropy, Large Band Gaps and α-BBO Type Structure
• Authors of publication: Liu, Lehui; Zhang, Lizhen; yuan, feifei; Huang, Yisheng; Lin, Zhoubin
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.9123 ± 0.0003 Å
• b: 10.9021 ± 0.0002 Å
• c: 15.2051 ± 0.0004 Å
• α: 90°
• β: 103.77 ± 0.002°
• γ: 90°
• Cell volume: 2078.92 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1453
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2683
• Weighted residual factors for all reflections included in the refinement: 0.2898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No