Information card for entry 7215799

Structure parameters

• Formula: C H B F N O
• Calculated formula: C1.18033 B0.131148 F0.52459 N0.196721 O0.459016
• SMILES: C1COCCOCCOCCOCCOCCO1.O=C(N[NH3+])c1cc[nH+]cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Positions of amino groups on ammonium salts tunes the conformations of crown ethers: crystal structures, Hirshfeld surfaces and spectroscopic studies
• Authors of publication: Luo, Yang-Hui; Wu, Dong-En; Song, Wen-Tao; Ge, Shu-Wang; Sun, Bai-Wang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 5319
• a: 17.415 ± 0.004 Å
• b: 8.8817 ± 0.0018 Å
• c: 23.87 ± 0.005 Å
• α: 90°
• β: 97.56 ± 0.03°
• γ: 90°
• Cell volume: 3660 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.5173
• Residual factor for significantly intense reflections: 0.4559
• Weighted residual factors for significantly intense reflections: 0.7919
• Weighted residual factors for all reflections included in the refinement: 0.8207
• Goodness-of-fit parameter for all reflections included in the refinement: 3.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No