Information card for entry 7218238

Structure parameters

• Formula: C23 H24 N6 O
• Calculated formula: C23 H24 N6 O
• SMILES: c1([O-])nnc(c2n(cc[n+]2c2c(cc(cc2C)C)C)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: 11.7079 ± 0.001 Å
• b: 15.3735 ± 0.001 Å
• c: 11.8425 ± 0.001 Å
• α: 90°
• β: 90.763 ± 0.01°
• γ: 90°
• Cell volume: 2131.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No