Information card for entry 7226495

Structure parameters

• Formula: C16 H12 Br N O2 S
• Calculated formula: C16 H12 Br N O2 S
• SMILES: BrC1=C(NCCc2sccc2)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: 23.3217 ± 0.0011 Å
• b: 4.4264 ± 0.0002 Å
• c: 14.6193 ± 0.0007 Å
• α: 90°
• β: 91.381 ± 0.003°
• γ: 90°
• Cell volume: 1508.73 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No