Information card for entry 2004762

Structure parameters

• Chemical name: 6-Phenyl-1,2,4,5-tetrazine-3-carbaldehyde-benzoylhydrazone monohydrate
• Formula: C16 H14 N6 O2
• Calculated formula: C16 H14 N6 O2
• SMILES: O=C(N/N=C/c1nnc(nn1)c1ccccc1)c1ccccc1.O
• 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: 6.53 ± 0.0003 Å
• b: 8.6338 ± 0.0006 Å
• c: 27.7016 ± 0.0009 Å
• α: 90°
• β: 96.052 ± 0.003°
• γ: 90°
• Cell volume: 1553.08 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1345
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.0994
• Goodness-of-fit parameter for all reflections: 0.808
• Goodness-of-fit parameter for significantly intense reflections: 1.005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No