Information card for entry 7231875

Structure parameters

• Formula: C27 H29.41 N9 O9.5
• Calculated formula: C27 H28.222 N9 O9.5
• Title of publication: Visible colorimetric fluoride and hydroxide sensing by asymmetric tris-urea receptors: combined experimental and theoretical studies
• Authors of publication: Wang, Ruyu; Shu, Xi; Fan, Yu; Li, Shoujian; Jin, Yongdong; Huang, Chao
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 69
• Pages of publication: 39394
• a: 7.124 ± 0.0004 Å
• b: 12.8626 ± 0.0005 Å
• c: 16.043 ± 0.0007 Å
• α: 95.365 ± 0.004°
• β: 90.472 ± 0.004°
• γ: 101.742 ± 0.004°
• Cell volume: 1432.44 ± 0.12 ų
• Cell temperature: 296.31 ± 0.1 K
• Ambient diffraction temperature: 296.31 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No