Information card for entry 7226492

Structure parameters

• Formula: C17 H13 Br N2 O2
• Calculated formula: C17 H13 Br N2 O2
• SMILES: BrC1=C(NCCc2ncccc2)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: 25.2419 ± 0.0004 Å
• b: 4.4686 ± 0.0001 Å
• c: 27.7323 ± 0.0004 Å
• α: 90°
• β: 108.09 ± 0.0008°
• γ: 90°
• Cell volume: 2973.47 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.651
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No