Information card for entry 7229658

Structure parameters

• Formula: C16 H13 N O2 S
• Calculated formula: C16 H13 N O2 S
• SMILES: s1cccc1CCNC1=CC(=O)c2ccccc2C1=O
• 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: 5.4069 ± 0.0005 Å
• b: 8.0971 ± 0.0007 Å
• c: 29.735 ± 0.003 Å
• α: 92.338 ± 0.004°
• β: 91.024 ± 0.004°
• γ: 98.992 ± 0.004°
• Cell volume: 1284.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No