Information card for entry 4037842

Structure parameters

• Formula: C8 H7 Br N4
• Calculated formula: C8 H7 Br N4
• SMILES: Brc1ccc(cc1)c1nnn(n1)C
• Title of publication: Bu₄NI-Catalyzed, Radical-Induced Regioselective <i>N</i>-Alkylations and Arylations of Tetrazoles Using Organic Peroxides/Peresters.
• Authors of publication: Rajamanickam, Suresh; Sah, Chitranjan; Mir, Bilal Ahmad; Ghosh, Subhendu; Sethi, Garima; Yadav, Vinita; Venkataramani, Sugumar; Patel, Bhisma K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.0928 ± 0.0003 Å
• b: 6.9436 ± 0.0004 Å
• c: 21.7386 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 919.67 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No