Information card for entry 7051153

Structure parameters

• Formula: C2 H2 Cl N3
• Calculated formula: C2 H2 Cl N3
• SMILES: Clc1n[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: 10.849 ± 0.002 Å
• b: 3.7618 ± 0.0009 Å
• c: 9.863 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 402.5 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No