Information card for entry 7242577

Structure parameters

• Formula: C15 H14 N4 O2
• Calculated formula: C15 H14 N4 O2
• SMILES: O=C1N(N=NN1c1ccc(OC)cc1)c1cc(ccc1)C
• Title of publication: Cu2O nanoparticle-catalyzed synthesis of diaryl tetrazolones and investigation of their solid-state properties
• Authors of publication: Reason, Thomas E.; Goka, Benjamin; Krause, Jeanette A.; Fionah, Abelline K.; Zahran, Elsayed M.; Rayat, Sundeep
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 3220 - 3229
• a: 11.5655 ± 0.001 Å
• b: 3.9863 ± 0.0004 Å
• c: 28.977 ± 0.003 Å
• α: 90°
• β: 100.713 ± 0.002°
• γ: 90°
• Cell volume: 1312.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No