Information card for entry 4300537

Structure parameters

• Formula: C2 H2 B Cl F3 N
• Calculated formula: C2 H2 B Cl F3 N
• SMILES: [B](F)(F)(F)[N]#CCCl
• Title of publication: Gas-Solid Structure Differences in Haloacetonitrile-BF3...
• Authors of publication: Halfen, Jason; Phillips, James
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• a: 7.499 ± 0.001 Å
• b: 7.682 ± 0.002 Å
• c: 9.275 ± 0.001 Å
• α: 103.66 ± 0.01°
• β: 90.39 ± 0.01°
• γ: 90.39 ± 0.01°
• Cell volume: 519.16 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No