Information card for entry 2210986

Structure parameters

• Common name: Tetraazaphenalene
• Chemical name: 5,8-Diethyl-6,9-dithioxo-2,3,5,6,8,9-hexahydro-(1H)-3a,5,8,9a- tetraazaphenalene-4,7-dione
• Formula: C13 H16 N4 O2 S2
• Calculated formula: C13 H16 N4 O2 S2
• SMILES: S=C1N(C(=O)C2=C3N1CCCN3C(=O)N(CC)C2=S)CC
• Title of publication: 5,8-Diethyl-6,9-dithioxo-2,3,5,6,8,9-hexahydro-1<i>H</i>-3a,5,8,9a-tetraazaphenalene-4,7-dione
• Authors of publication: Yadava, Umesh; Goel, Atul; Ram, Vishnu Ji; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4991 - o4993
• a: 10.155 ± 0.002 Å
• b: 10.261 ± 0.002 Å
• c: 14.382 ± 0.003 Å
• α: 90°
• β: 102.33 ± 0.02°
• γ: 90°
• Cell volume: 1464 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0879
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes