Information card for entry 7051152

Structure parameters

• Formula: C2 H2 Br N3
• Calculated formula: C2 H2 Br N3
• SMILES: Brc1n[nH]cn1
• Title of publication: The structure of halogeno-1,2,4-triazoles in the solid state and in solution.
• Authors of publication: Claramunt, Rosa M.; Lopez, Concepcion; Garcia, M. Angeles; Otero, M. Dolores; Torres, M. Rosario; Pinilla, Elena; Alarcon, Sergio H.; AlKorta, Ibon; Elguero, Jose
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• a: 8.2101 ± 0.0008 Å
• b: 9.9396 ± 0.001 Å
• c: 10.6382 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 868.13 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No