Information card for entry 2022915

Structure parameters

• Chemical name: Bis-urea derivative based on A1/A2-functionalized pillar[5]arene dimethylformamide monosolvate
• Formula: C66 H77 N5 O13
• Calculated formula: C66 H77 N5 O13
• Title of publication: Crystal structure and supra-molecular features of a bis-urea-functionalized pillar[5]arene.
• Authors of publication: Vinodh, Mickey; Alipour, Fatemeh H.; Al-Azemi, Talal F
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 11
• Pages of publication: 1044 - 1048
• a: 14.7726 ± 0.0009 Å
• b: 16.2952 ± 0.0011 Å
• c: 26.1406 ± 0.0015 Å
• α: 90°
• β: 98.791 ± 0.007°
• γ: 90°
• Cell volume: 6218.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1302
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes