Information card for entry 2004761

Structure parameters

• Chemical name: 6,6'-Diphenyl-3,3'-bis-1,2,4,5-tetrazine
• Formula: C16 H10 N8
• Calculated formula: C16 H10 N8
• SMILES: n1nc(nnc1c1nnc(nn1)c1ccccc1)c1ccccc1
• Title of publication: Arene‒Arene Stacking in 6,6'-Diphenyl-3,3'-bi-1,2,4,5-tetrazine and 6-Phenyl-1,2,4,5-tetrazine-3-carbaldehyde Benzoylhydrazone Monohydrate
• Authors of publication: Breu, J.; Range, K.-J.; Biedermann, N.; Schmid, K.; Sauer, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 936 - 940
• a: 14.063 ± 0.003 Å
• b: 5.267 ± 0.0005 Å
• c: 18.941 ± 0.003 Å
• α: 90°
• β: 98.387 ± 0.014°
• γ: 90°
• Cell volume: 1388 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1055
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.0724
• Goodness-of-fit parameter for all reflections: 0.745
• Goodness-of-fit parameter for significantly intense reflections: 0.968
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No