Information card for entry 4300538

Structure parameters

• Formula: C2 H2 B F3 I N
• Calculated formula: C2 H2 B F3 I N
• SMILES: ICC#[N][B](F)(F)F
• 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: 9.947 ± 0.002 Å
• b: 8.24 ± 0.001 Å
• c: 7.671 ± 0.004 Å
• α: 90°
• β: 108.96 ± 0.02°
• γ: 90°
• Cell volume: 594.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No