Information card for entry 8100176

Structure parameters

• Formula: C4 H3 F2 N
• Calculated formula: C4 H3 F2 N
• SMILES: Fc1c[nH]cc1F
• Title of publication: Crystal structure of 3,4-difluoro-1H-pyrrole, C~4~H~3~F~2~N
• Authors of publication: Leroy, Jacques; Bondon, Arnaud; Toupet, Loic; Meerschaut, Alain
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2004
• Journal volume: 219
• Journal issue: 4
• Pages of publication: 389 - 390
• a: 5.5515 ± 0.0011 Å
• b: 11.017 ± 0.002 Å
• c: 13.597 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 831.6 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 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