Information card for entry 4517970

Structure parameters

• Formula: C9 H5 F2 N O Se
• Calculated formula: C9 H5 F2 N O Se
• SMILES: [Se](c1c(F)cc(cc1F)C#N)C(=O)C
• 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: 7.868 ± 0.0008 Å
• b: 7.3367 ± 0.0005 Å
• c: 16.4544 ± 0.0017 Å
• α: 90°
• β: 99 ± 0.008°
• γ: 90°
• Cell volume: 938.14 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No