Information card for entry 2201118

Structure parameters

• Chemical name: trans-3,6-Dibenzyl-1,2,4,5-tetrazine
• Formula: C16 H14 N4
• Calculated formula: C16 H14 N4
• SMILES: c1ccc(cc1)Cc1nnc(nn1)Cc1ccccc1
• Title of publication: <i>trans</i>-3,6-Dibenzyl-1,2,4,5-tetrazine
• Authors of publication: Barnes, John C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o699 - o700
• a: 14.335 ± 0.0004 Å
• b: 5.0304 ± 0.0008 Å
• c: 9.5755 ± 0.0013 Å
• α: 90°
• β: 104.571 ± 0.004°
• γ: 90°
• Cell volume: 668.29 ± 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: 0.0972
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes