Information card for entry 7246271

Structure parameters

• Formula: C19 H38 B F4 N O7
• Calculated formula: C19 H38 B F4 N O7
• SMILES: O1CCOCCOCCOCCOCCOCC1.OC1C[C@@H]2[NH2+][C@@H](CC2)C1.[B](F)(F)(F)[F-]
• Title of publication: Revealing the order–disorder type phase transition mechanism in two new supramolecular clathrates
• Authors of publication: Wei, Wen-Juan; Gao, Hong-Qiang; Fang, Ming; Tang, Yun-Zhi; Wei, Yen
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 1333 - 1338
• a: 17.1067 ± 0.0007 Å
• b: 15.3661 ± 0.0007 Å
• c: 17.6923 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4650.7 ± 0.4 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No