Information card for entry 7059897

Structure parameters

• Formula: C12 H13 Cl N6 O4
• Calculated formula: C12 H13 Cl N6 O4
• Title of publication: Tuning uracil derivatives for the AIE-based detection of pyrene at a nano-molar level: single-crystal X-ray structure and DFT support
• Authors of publication: Banerjee, Mahuya; Ghosh, Milan; Ta, Sabyasachi; Ghosh, Subhasis; Das, Debasis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15376 - 15386
• a: 6.942 ± 0.0019 Å
• b: 7.3544 ± 0.0019 Å
• c: 32.837 ± 0.009 Å
• α: 89.801 ± 0.017°
• β: 89.818 ± 0.017°
• γ: 70.483 ± 0.016°
• Cell volume: 1580.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No