Information card for entry 7150360

Structure parameters

• Formula: C5 H5 N9
• Calculated formula: C5 H5 N9
• SMILES: n1nnn2nc(N=N#N)c(c(N)c12)C
• Title of publication: Studies on pyridazine azide cyclisation reactions.
• Authors of publication: Allan, Robin D.; Greenwood, Jeremy R.; Hambley, Trevor W.; Hanrahan, Jane R.; Hibbs, David E.; Itani, Samia; Tran, Hue W.; Turner, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1782 - 1788
• a: 5.7327 ± 0.0008 Å
• b: 7.6069 ± 0.0006 Å
• c: 10.45 ± 0.002 Å
• α: 96.967 ± 0.013°
• β: 104.847 ± 0.014°
• γ: 109.68 ± 0.008°
• Cell volume: 403.83 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No