Information card for entry 7059591

Structure parameters

• Formula: C22 H17 N3 S
• Calculated formula: C22 H17 N3 S
• SMILES: S=C(Nc1ccccc1)N/N=C/c1c2c(cccc2)cc2c1cccc2
• Title of publication: Oxidative cyclization of thiosemicarbazide: a chemodosimetric approach for the highly selective fluorescence detection of cerium(iv)
• Authors of publication: Shaikh, Ahad; Mukherjee, Pallabi; Ta, Sabyasachi; Bhattacharyya, Arunasis; Ghosh, Abhijit; Das, Debasis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 9452 - 9455
• a: 8.2558 ± 0.0012 Å
• b: 24.884 ± 0.004 Å
• c: 17.45 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3584.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No