Information card for entry 4038046

Structure parameters

• Formula: C12 H2 F2 N4
• Calculated formula: C12 H2 F2 N4
• SMILES: C(#N)C(C#N)=C1C=C(F)C(=C(C#N)C#N)C=C1F
• Title of publication: Gram-Scale Synthesis of 2,5-Difluoro-7,7,8,8-tetracyanoquinodimethane (F₂-TCNQ).
• Authors of publication: Liu, En-Chih; Topczewski, Joseph J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 6
• Pages of publication: 4560 - 4564
• a: 10.122 ± 0.013 Å
• b: 5.827 ± 0.005 Å
• c: 8.812 ± 0.011 Å
• α: 90°
• β: 106.72 ± 0.06°
• γ: 90°
• Cell volume: 497.8 ± 1 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: 0.0414
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No