Information card for entry 7246080

Structure parameters

• Common name: TCNQF2, Triphenylene
• Chemical name: 7,7,8,8-tetracyanoquinodimethane, 9,10-Benzophenanthrene Isochrysene Benzo[l]phenanthrene
• Formula: C30 H14 F2 N4
• Calculated formula: C30 H14 F2 N4
• SMILES: c1cccc2c1c1c(c3c2cccc3)cccc1.C(#N)C(C#N)=C1C=C(C(C=C1F)=C(C#N)C#N)F
• Title of publication: The crystal structure and electronic properties of three novel charge transfer co-crystals TCNQFn–triphenylene (n = 0, 2, 4)
• Authors of publication: Payne, Simon; Andrusenko, Iryna; Papi, Francesco; Potticary, Jason; Gemmi, Mauro; Hall, Simon R.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 828 - 834
• a: 9.4 ± 0.2 Å
• b: 7.18 ± 0.05 Å
• c: 32.2 ± 0.2 Å
• α: 90°
• β: 98.4 ± 0.5°
• γ: 90°
• Cell volume: 2150 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.373
• Residual factor for significantly intense reflections: 0.3066
• Weighted residual factors for significantly intense reflections: 0.6648
• Weighted residual factors for all reflections included in the refinement: 0.7159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.0335 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No