Information card for entry 7246079

Structure parameters

• Chemical name: triphenylene-TCNQ
• Formula: C30 H16 N4
• Calculated formula: C30 H16 N4
• SMILES: c1cccc2c1c1c(cccc1)c1ccccc21.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
• 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: 6.8 ± 0.1 Å
• b: 11.2 ± 0.2 Å
• c: 17.7 ± 0.4 Å
• α: 78.4 ± 0.5°
• β: 83.9 ± 0.5°
• γ: 72.9 ± 0.5°
• Cell volume: 1261 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.502
• Residual factor for significantly intense reflections: 0.4104
• Weighted residual factors for significantly intense reflections: 0.6773
• Weighted residual factors for all reflections included in the refinement: 0.7287
• Goodness-of-fit parameter for all reflections included in the refinement: 2.925
• Diffraction radiation wavelength: 0.0335 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No