Information card for entry 7204616

Structure parameters

• Common name: 3,3'-DPTZ
• Chemical name: 3,6-Di-pyridin-3-yl-1,2,4,5-tetrazine
• Formula: C12 H8 N6
• Calculated formula: C12 H8 N6
• SMILES: c1c(cccn1)c1nnc(c2cnccc2)nn1
• 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: 5.0842 ± 0.0008 Å
• b: 5.4202 ± 0.0009 Å
• c: 18.831 ± 0.003 Å
• α: 90°
• β: 94.126 ± 0.004°
• γ: 90°
• Cell volume: 517.59 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No