Information card for entry 7249518

Structure parameters

• Formula: C5 H4 Br Cl N2 O2
• Calculated formula: C5 H4 Br Cl N2 O2
• Title of publication: A rapid and scalable method for visible light induced bromination of uracil derivatives in a falling film looping photoreactor
• Authors of publication: Naskar, Shibu; Mal, Susital; Shivangi, Shivangi; Das, Subrata
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 34925 - 34937
• a: 10.9173 ± 0.0007 Å
• b: 8.5748 ± 0.0004 Å
• c: 8.1733 ± 0.0005 Å
• α: 90°
• β: 109.345 ± 0.007°
• γ: 90°
• Cell volume: 721.93 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No