Information card for entry 4511251

Structure parameters

• Formula: C10 H2 F10 N2 O2
• Calculated formula: C10 H2 F10 N2 O2
• SMILES: c1(c(c(c(c(c1F)F)F)F)NC(=O)C(F)(F)F)NC(=O)C(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: 9.733 ± 0.0013 Å
• b: 15.198 ± 0.002 Å
• c: 18.133 ± 0.002 Å
• α: 90°
• β: 94.256 ± 0.003°
• γ: 90°
• Cell volume: 2674.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1307
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No