Information card for entry 1553905

Structure parameters

• Common name: 1-(4-julolidylidene)-4-phenylthiosemicarbazide
• Formula: C20 H22 N4 S
• Calculated formula: C20 H22 N4 S
• SMILES: C(=S)(N/N=C/c1cc2CCCN3CCCc(c1)c23)Nc1ccccc1
• Title of publication: Anion-induced isomerization of fluorescent semi(thio)carbazones
• Authors of publication: Amendola, Valeria; Boiocchi, Massimo; Fabbrizzi, Luigi; La Cognata, Sonia; Legnani, Laura; Lo Presti, Eliana; Mangano, Carlo; Miljkovic, Ana
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 391
• a: 17.47 ± 0.004 Å
• b: 5.702 ± 0.0013 Å
• c: 20.396 ± 0.005 Å
• α: 90°
• β: 114.211 ± 0.004°
• γ: 90°
• Cell volume: 1853 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1167
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No