Information card for entry 7226612

Structure parameters

• Formula: C16 H12 Cl N O2 S
• Calculated formula: C16 H12 Cl N O2 S
• SMILES: ClC1=C(NCCc2sccc2)C(=O)c2c(C1=O)cccc2
• Title of publication: Selective colorimetric sensing of fluoride in an aqueous solution by amino-naphthoquinone and its Co(ii), Ni(ii), Cu(ii) and Zn(ii) complexes ‒ effect of complex formation on sensing behaviour
• Authors of publication: Parthiban, C.; Ciattini, Samuele; Chelazzi, Laura; Elango, Kuppanagounder P.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 94
• Pages of publication: 91265
• a: 23.6442 ± 0.0012 Å
• b: 4.2788 ± 0.0002 Å
• c: 14.2732 ± 0.0007 Å
• α: 90°
• β: 90.614 ± 0.004°
• γ: 90°
• Cell volume: 1443.92 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No