Information card for entry 7229657

Structure parameters

• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: O=C1C(=CC(=O)c2ccccc12)NCc1ncccc1
• Title of publication: Naphthoquinone based chemosensors for transition metal ions: experiment and theory
• Authors of publication: Gosavi-Mirkute, Prajkta; Patil, Amit; Lande, Dipali N.; Chakravarty, Debamitra; Gejji, Shridhar P.; Satpute, Surekha; Salunke-Gawali, Sunita
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 87
• Pages of publication: 55163
• a: 5.7063 ± 0.0004 Å
• b: 8.4245 ± 0.0006 Å
• c: 25.6881 ± 0.0019 Å
• α: 90°
• β: 93.229 ± 0.002°
• γ: 90°
• Cell volume: 1232.94 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No