Information card for entry 2213500

Structure parameters

• Chemical name: 3-(5-Ethyl-1,3,4-thiadiazol-2-yldiazenyl)-1,2-dimethyl-1H-indole
• Formula: C14 H15 N5 S
• Calculated formula: C14 H15 N5 S
• SMILES: s1c(N=Nc2c3ccccc3n(c2C)C)nnc1CC
• Title of publication: 3-[(5-Ethyl-1,3,4-thiadiazol-2-yl)diazenyl]-1,2-dimethyl-1<i>H</i>-indole
• Authors of publication: Hökelek, Tuncer; Seferoğlu, Zeynel; Şahin, Ertan; Ertan, Nermin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2265 - o2266
• a: 8.1879 ± 0.0001 Å
• b: 8.2359 ± 0.0002 Å
• c: 10.5343 ± 0.0003 Å
• α: 92.56 ± 0.01°
• β: 96.66 ± 0.02°
• γ: 92.31 ± 0.03°
• Cell volume: 704.14 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes