Information card for entry 7111032

Structure parameters

• Formula: C22 H16 N8 O2
• Calculated formula: C22 H16 N8 O2
• SMILES: O=N(=O)c1ccc(n2nc3c(n2)C(=NN(C3=Nc2ncccc2)C)c2ccccc2)cc1
• Title of publication: An unexpected valence bond isomerization to the heteroaromatic ring system: [1,2,3]triazolo[4,5-d]pyridazine
• Authors of publication: Kövér, Péter; Hajós, György; Riedl, Zsuzsanna; Párkányi, László; Kollenz, Gert
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 1785
• a: 6.163 ± 0.001 Å
• b: 17.243 ± 0.004 Å
• c: 18.471 ± 0.001 Å
• α: 90°
• β: 92 ± 0.01°
• γ: 90°
• Cell volume: 1961.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1173
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No