Information card for entry 4021529

Structure parameters

• Formula: C26 H27 Cl3 N4 O2
• Calculated formula: C26 H27 Cl3 N4 O2
• SMILES: C(Cl)(Cl)Cl.n1c(=O)c(Cc2c3ccccc3cc3ccccc23)c([nH]c1NC(=O)NCCCC)C
• Title of publication: First Fluorescent Sensor for Fluoride Based on 2-Ureido-4[1H]-pyrimidinone Quadruple Hydrogen-Bonded AADD Supramolecular Assembly
• Authors of publication: Yao-Peng Zhao; Chun-Chang Zhao; Li-Zhu Wu; Li-Ping Zhang; Chen-Ho Tung; Yuan-Jiang Pan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2143 - 2146
• a: 22.013 ± 0.006 Å
• b: 12.712 ± 0.004 Å
• c: 19.506 ± 0.006 Å
• α: 90°
• β: 103.427 ± 0.005°
• γ: 90°
• Cell volume: 5309 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1747
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No