Information card for entry 2005736

Structure parameters

• Formula: C17 H12 N4 S
• Calculated formula: C17 H12 N4 S
• SMILES: c1ccc(cc1)n1nnnc1Sc1ccc2c(c1)cccc2
• Title of publication: 5-(2-Naphthyl)thio-1-phenyltetrazole: Chemical Reactivity and Electronic Effects of Conjugation through Sulfur
• Authors of publication: Alves, J. A. C.; Dillon, C. J.; Johnstone, R. A. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3163 - 3165
• a: 11.911 ± 0.009 Å
• b: 15.794 ± 0.008 Å
• c: 7.468 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1405 ± 3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0632
• Goodness-of-fit parameter for significantly intense reflections: 1.746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No