Information card for entry 2021921

Structure parameters

• Formula: C12 H2 F2 N4
• Calculated formula: C12 H2 F2 N4
• SMILES: C(#N)C(=C1C=C(F)C(=C(C#N)C#N)C=C1F)C#N
• Title of publication: Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules
• Authors of publication: Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 71
• a: 10.1713 ± 0.0019 Å
• b: 5.867 ± 0.0012 Å
• c: 8.8512 ± 0.0017 Å
• α: 90°
• β: 106.969 ± 0.007°
• γ: 90°
• Cell volume: 505.2 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No