Information card for entry 7218240

Structure parameters

• Formula: C22 H24 N6 O
• Calculated formula: C22 H24 N6 O
• SMILES: c1([O-])nnc(C2=[N+](CCN2[C@H](C)c2ccccc2)c2c(cc(cc2C)C)C)nn1
• Title of publication: Out of cross-conjugation: The unexpected structure of tetrazinones
• Authors of publication: Benyei, Attila; Stirling, Andras; Bostai, Beatrix; Lőrincz, Krisztián; Kotschy, Andras
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 9.7674 ± 0.001 Å
• b: 13.8678 ± 0.001 Å
• c: 14.871 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2014.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No