Information card for entry 7228362

Structure parameters

• Common name: ([6]helicene)(F4TCNQ)
• Formula: C38 H16 F4 N4
• Calculated formula: C38 H16 F4 N4
• SMILES: c1ccc2c(c1)ccc1c2c2c3c4ccccc4ccc3ccc2cc1.FC1C(=C(C#N)C#N)C(F)=C(F)C(C=1F)=C(C#N)C#N
• Title of publication: Racemic Charge-Transfer Complexes of Helical Polycyclic Aromatic Hydrocarbon Molecule
• Authors of publication: Yoshida, Yukihiro; Nakamura, Yuto; Kishida, Hideo; Hayama, Hiromi; Nakano, Yoshiaki; Yamochi, Hideki; Saito, Gunzi
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.1454 ± 0.0004 Å
• b: 17.2601 ± 0.0009 Å
• c: 22.297 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2749.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0915
• 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