Information card for entry 7159328

Structure parameters

• Common name: benzo[c]tetrazolo[2,3-a]cinnoline-2-thione
• Chemical name: benzo[c]tetrazolo[2,3-a]cinnolinium-2-thiolate
• Formula: C13 H8 N4 S
• Calculated formula: C13 H8 N4 S
• SMILES: S=C1N=N2=N(=N1)c1c(c3c2cccc3)cccc1
• Title of publication: Synthesis of stable class 5 mesoionic benzo[<i>c</i>]tetrazolo[2,3-<i>a</i>]cinnolinium thiolate, dicyanomethylide, and amides.
• Authors of publication: Nakata, Mirai; Hirashita, Tsunehisa; Konishi, Yoshikazu; Araki, Shuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4282 - 4289
• a: 9.3963 ± 0.0007 Å
• b: 9.7124 ± 0.0009 Å
• c: 12.0714 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1101.64 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No