Information card for entry 7227151

Structure parameters

• Formula: C17 H12 N4 S
• Calculated formula: C17 H12 N4 S
• SMILES: s1c2c(nc1N/N=C\c1nc3ccccc3cc1)cccc2
• Title of publication: Benzothiazole based multi-analyte sensor for selective sensing of Zn2+ and Cd2+ and subsequent sensing of inorganic phosphates (Pi) in mixed aqueous medium
• Authors of publication: Singh, Rupinder; Gogoi, Abhijit; Das, Gopal
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.3771 ± 0.0009 Å
• b: 6.2358 ± 0.0008 Å
• c: 14.5374 ± 0.0013 Å
• α: 90°
• β: 99.659 ± 0.009°
• γ: 90°
• Cell volume: 748.64 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No