Information card for entry 7062975

Structure parameters

• Formula: C14 H14 N6 O
• Calculated formula: C14 H14 N6 O
• SMILES: [O-]c1nnc(n2c3c([n+](C4CCCC4)c2)cccc3)nn1
• 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: 8.1801 ± 0.0001 Å
• b: 17.2524 ± 0.0002 Å
• c: 9.1978 ± 0.0001 Å
• α: 90°
• β: 101.362 ± 0.001°
• γ: 90°
• Cell volume: 1272.61 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No