Information card for entry 2010023

Structure parameters

• Chemical name: 1,4,6,9-tetraazathianthrene
• Formula: C8 H4 N4 S2
• Calculated formula: C8 H4 N4 S2
• SMILES: c1cnc2c(n1)Sc1c(S2)nccn1
• Title of publication: 1,4,6,9-Tetraazathianthrene: a planar thianthrene, C~8~H~4~N~4~S~2~
• Authors of publication: Lynch, Vincent M.; Simonsen, Stanley H.; Davis, Brian E.; Martin, Gary E.; Musmar, M. J.; Wing W. Lam; Keith Smith
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1470 - 1472
• a: 3.894 ± 0.001 Å
• b: 7.866 ± 0.003 Å
• c: 14.297 ± 0.007 Å
• α: 90°
• β: 95.66 ± 0.03°
• γ: 90°
• Cell volume: 435.8 ± 0.3 ų
• Cell temperature: 163 ± 1 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: 0.0375
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0408
• Goodness-of-fit parameter for significantly intense reflections: 1.478
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No