Information card for entry 7204618

Structure parameters

• Common name: Di-pyrazyl-tetrazine
• Chemical name: 3,6-Di-2-pyrazyl-1,2,4,5-tetrazine
• Formula: C10 H6 N8
• Calculated formula: C10 H6 N8
• SMILES: c1cnc(c2nnc(c3cnccn3)nn2)cn1
• Title of publication: The role of 1,2,4,5-tetrazine rings in π–π stacking interactions
• Authors of publication: Oxtoby, Neil S.; Blake, Alexander J.; Champness, Neil R.; Wilson, Claire
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 17
• Pages of publication: 82
• a: 12.968 ± 0.002 Å
• b: 5.596 ± 0.001 Å
• c: 6.813 ± 0.001 Å
• α: 90°
• β: 92.099 ± 0.003°
• γ: 90°
• Cell volume: 494.08 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No