Information card for entry 7242574

Structure parameters

• Formula: C13 H10 N4 O
• Calculated formula: C13 H10 N4 O
• SMILES: O=C1N(N=NN1c1ccccc1)c1ccccc1
• 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: 17.1647 ± 0.0006 Å
• b: 17.1647 ± 0.0006 Å
• c: 23.1194 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6811.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No