Information card for entry 7246273

Structure parameters

• Formula: C19 H38 Cl N O11
• Calculated formula: C19 H38 Cl N O11
• SMILES: Cl(=O)(=O)(=O)[O-].O1CCOCCOCCOCCOCCOCC1.OC1C[C@H]2[NH2+][C@H](CC2)C1
• 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: 17.3155 ± 0.0008 Å
• b: 15.6324 ± 0.0009 Å
• c: 17.8689 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4836.8 ± 0.4 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0945
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No