Information card for entry 2221272

Structure parameters

• Chemical name: 4,4'-(1,2,4,5-Tetrazine-3,6-diyl)dibenzonitrile
• Formula: C16 H8 N6
• Calculated formula: C16 H8 N6
• SMILES: N#Cc1ccc(cc1)c1nnc(nn1)c1ccc(cc1)C#N
• Title of publication: 4,4'-(1,2,4,5-Tetrazine-3,6-diyl)dibenzonitrile
• Authors of publication: Dutkiewicz, Grzegorz; Borowiak, Teresa; Spychała, Jarosław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o824
• a: 4.8447 ± 0.0005 Å
• b: 12.1054 ± 0.0012 Å
• c: 11.6927 ± 0.0011 Å
• α: 90°
• β: 94.363 ± 0.008°
• γ: 90°
• Cell volume: 683.75 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes