Information card for entry 7062977

Structure parameters

• Formula: C15 H16 N6 O
• Calculated formula: C15 H16 N6 O
• SMILES: n1(c2c([n+](c1)C1CCCCC1)cccc2)c1nnc([O-])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: 17.2325 ± 0.0002 Å
• b: 18.0052 ± 0.0002 Å
• c: 18.4076 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5711.41 ± 0.11 ų
• Cell temperature: 294.44 ± 0.13 K
• Ambient diffraction temperature: 294.44 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No