Information card for entry 7218237

Structure parameters

• Formula: C10 H14 N6 O
• Calculated formula: C10 H14 N6 O
• SMILES: c1([O-])nnc(c2n(cc[n+]2C)CCCC)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: 17.028 ± 0.004 Å
• b: 17.028 ± 0.004 Å
• c: 8.0005 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2319.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.3034
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No