Information card for entry 2021920

Structure parameters

• Formula: C12 H2 F2 N4
• Calculated formula: C12 H2 F2 N4
• SMILES: FC1C(C(F)=CC(=C(C#N)C#N)C=1)=C(C#N)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: 9.8303 ± 0.0009 Å
• b: 5.4679 ± 0.0005 Å
• c: 19.2479 ± 0.0017 Å
• α: 90°
• β: 102.417 ± 0.005°
• γ: 90°
• Cell volume: 1010.4 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No