Information card for entry 7158243

Structure parameters

• Formula: C13 H9 N5
• Calculated formula: C13 H9 N5
• SMILES: n1n(nc2nn3ccccc3c12)c1ccccc1
• Title of publication: Synthesis of blue light emitting heterocycles <i>via</i> cyclization of 2-pyridine derived 4-azido-r1,2,3-triazoles.
• Authors of publication: Tsyrenova, Biligma D.; Khrustalev, Victor N.; Nenajdenko, Valentine G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8140 - 8152
• a: 7.2746 ± 0.001 Å
• b: 13.4066 ± 0.0018 Å
• c: 10.9808 ± 0.0016 Å
• α: 90°
• β: 95.693 ± 0.003°
• γ: 90°
• Cell volume: 1065.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0718
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No