Information card for entry 4511248

Structure parameters

• Formula: C8 H4 F4 N2 O
• Calculated formula: C8 H4 F4 N2 O
• SMILES: C1(=O)N(C)c2c(c(c(c(c2N1)F)F)F)F
• Title of publication: Structural Investigation of Weak Intermolecular Interactions (Hydrogen and Halogen Bonds) in Fluorine-Substituted Benzimidazoles
• Authors of publication: Pérez-Torralba, Marta; García, M. Ángeles; López, Concepción; Torralba, M. Carmen; Torres, M. Rosario; Claramunt, Rosa M.; Elguero, José
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3499
• a: 11.2581 ± 0.0011 Å
• b: 5.4872 ± 0.0005 Å
• c: 13.5463 ± 0.0013 Å
• α: 90°
• β: 101.503 ± 0.002°
• γ: 90°
• Cell volume: 820.02 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No