Information card for entry 2008937

Structure parameters

• Chemical name: 9-(4H-1,2,4-triazol-4-ylimino)-4,5-diazafluorene
• Formula: C13 H8 N6
• Calculated formula: C13 H8 N6
• SMILES: n1(N=C2c3cccnc3c3ncccc23)cnnc1
• Title of publication: 9-(4<i>H</i>-1,2,4-Triazol-4-ylimino)-4,5-diazafluorene
• Authors of publication: S. Shanmuga Sundara Raj; Hoong-Kun Fun; Dun-ru Zhu; Fang-Fang Jian; Koulin Zhang; Xiao-Zeng You
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1526 - 1528
• a: 18.304 ± 0.001 Å
• b: 10.488 ± 0.001 Å
• c: 14.267 ± 0.001 Å
• α: 90°
• β: 123.79 ± 0.001°
• γ: 90°
• Cell volume: 2276.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No