Information card for entry 7215798

Structure parameters

• Formula: C19 H31 B F2 N O8
• Calculated formula: C19 H31 B F2 N O8
• SMILES: O1CCOCCOCCOCCOCCOCC1.F[B]1(F)O[C@H]([NH3+])c2c(O1)cccc2
• 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: 8.6838 ± 0.0017 Å
• b: 14.33 ± 0.003 Å
• c: 9.2084 ± 0.0018 Å
• α: 90°
• β: 103.72 ± 0.03°
• γ: 90°
• Cell volume: 1113.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No