Information card for entry 7218241

Structure parameters

• Formula: C22 H15 N7 O
• Calculated formula: C22 H15 N7 O
• SMILES: c1([O-])nnc(c2n(c(c3ccccc3)n[n+]2c2ccccc2)c2ccccc2)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: 9.1099 ± 0.001 Å
• b: 9.7574 ± 0.001 Å
• c: 11.9033 ± 0.001 Å
• α: 97.231 ± 0.01°
• β: 112.188 ± 0.01°
• γ: 95.337 ± 0.01°
• Cell volume: 960.49 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No