Information card for entry 4517972

Structure parameters

• Formula: C7 H3 F2 N S
• Calculated formula: C7 H3 F2 N S
• SMILES: Sc1c(F)cc(c(F)c1)C#N
• Title of publication: Electron Transfer Dynamics and Structural Effects in Benzonitrile Monolayers with Tuned Dipole Moments by Differently Positioned Fluorine Atoms.
• Authors of publication: Werner, Philipp; Wächter, Tobias; Asyuda, Andika; Wiesner, Adrian; Kind, Martin; Bolte, Michael; Weinhardt, Lothar; Terfort, Andreas; Zharnikov, Michael
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 35
• Pages of publication: 39859 - 39869
• a: 6.834 ± 0.0013 Å
• b: 7.0649 ± 0.0012 Å
• c: 8.086 ± 0.0014 Å
• α: 71.016 ± 0.013°
• β: 79.716 ± 0.014°
• γ: 68.033 ± 0.013°
• Cell volume: 341.65 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No