Information card for entry 7062976

Structure parameters

• Formula: C19 H18 N6 O2
• Calculated formula: C19 H18 N6 O2
• SMILES: n1(c2nnc([O-])nn2)c[n+](c2cc3c(cc2)cccc3)cc1.O1CCCC1
• Title of publication: A new class of unique quinoidal-like imidazoliumyl tetrazinides: synthesis, structure, and mechanism
• Authors of publication: Geng, Yanxue; Sun, Weijun; Zhang, Weixu; Li, Mengyao; Wang, Guo; Wang, Jianchun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 3467 - 3471
• a: 14.0018 ± 0.0009 Å
• b: 10.3586 ± 0.0005 Å
• c: 12.8117 ± 0.0008 Å
• α: 90°
• β: 105.501 ± 0.007°
• γ: 90°
• Cell volume: 1790.61 ± 0.19 ų
• Cell temperature: 294.61 ± 0.1 K
• Ambient diffraction temperature: 294.61 ± 0.1 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: 0.1201
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2801
• Weighted residual factors for all reflections included in the refinement: 0.2988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No