Information card for entry 7126411

Structure parameters

• Formula: C8 H8 N4
• Calculated formula: C8 H8 N4
• SMILES: n1nnn(c1)c1ccc(cc1)C
• Title of publication: [3+1+1] type cyclization of ClCF₂COONa for the assembly of imidazoles and tetrazoles via in situ generated isocyanides.
• Authors of publication: Wang, Ya; Zhou, Yao; Song, Qiuling
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 45
• Pages of publication: 6106 - 6109
• a: 9.7747 ± 0.0009 Å
• b: 5.6834 ± 0.0005 Å
• c: 14.3307 ± 0.0013 Å
• α: 90°
• β: 96.261 ± 0.009°
• γ: 90°
• Cell volume: 791.37 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No