Information card for entry 2021922

Structure parameters

• Formula: C12 F4 N4
• Calculated formula: C12 F4 N4
• SMILES: C(#N)C(=C1C(F)=C(C(=C(C#N)C#N)C(=C1F)F)F)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: 9.1905 ± 0.0018 Å
• b: 8.0558 ± 0.0017 Å
• c: 14.564 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1078.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No