Information card for entry 7226494

Structure parameters

• Formula: C16 H11 Br N2 O2
• Calculated formula: C16 H11 Br N2 O2
• SMILES: BrC1=C(NCc2ncccc2)C(=O)c2ccccc2C1=O
• Title of publication: Bromine substituted aminonaphthoquinones: Synthesis, Characterization, DFT and metal ion binding studies†
• Authors of publication: Salunke-Gawali, Sunita; Agarwal, Gunjan; Lande, Deepali N.; Chakravarty, Debamitra; Gejji, Shridhar P.; Patil, Amit Shrinivas; Gosavi, Prajkta
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 4.8997 ± 0.0003 Å
• b: 14.5291 ± 0.0008 Å
• c: 19.5248 ± 0.001 Å
• α: 90°
• β: 96.879 ± 0.002°
• γ: 90°
• Cell volume: 1379.93 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No