Information card for entry 4519354

Structure parameters

• Formula: C10 H6 N6 O3
• Calculated formula: C10 H6 N6 O3
• SMILES: O=N(=O)c1c(n2nnc(C(=O)C=N#N)c2)cccc1
• Title of publication: Selective Synthesis of Azoloyl <i>NH</i>-1,2,3-Triazoles and Azolyl Diazoketones: Experimental and Computational Insights.
• Authors of publication: Shafran, Yuri M.; Hussein, Aqeel A.; Beliaev, Nikolai A.; Shevyrin, Vadim A.; Shityakov, Sergey; Beryozkina, Tetyana V.; Bakulev, Vasiliy A.
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 5008 - 5031
• a: 5.6104 ± 0.0007 Å
• b: 5.738 ± 0.001 Å
• c: 17.8464 ± 0.0017 Å
• α: 91.354 ± 0.01°
• β: 92.008 ± 0.009°
• γ: 92.293 ± 0.012°
• Cell volume: 573.53 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No