Information card for entry 4511246

Structure parameters

• Formula: C8 H F7 N2
• Calculated formula: C8 H F7 N2
• SMILES: n1c2c(c(c(c(c2[nH]c1C(F)(F)F)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: 7.898 ± 0.005 Å
• b: 13.628 ± 0.008 Å
• c: 9.602 ± 0.006 Å
• α: 90°
• β: 112.516 ± 0.012°
• γ: 90°
• Cell volume: 954.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1881
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No