Information card for entry 7226493

Structure parameters

• Formula: C16 H11 Br N2 O2
• Calculated formula: C16 H11 Br N2 O2
• SMILES: BrC1=C(NCc2cccnc2)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: 12.9287 ± 0.0002 Å
• b: 7.7026 ± 0.0001 Å
• c: 14.6188 ± 0.0002 Å
• α: 90 ± 0.0006°
• β: 109.18 ± 0.0005°
• γ: 90 ± 0.0006°
• Cell volume: 1375 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No