Information card for entry 7228363

Structure parameters

• Common name: ([6]helicene)(TCNQ)
• Formula: C38 H20 N4
• Calculated formula: C38 H20 N4
• SMILES: c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2c(cc1)cccc2.C1(C=CC(C=C1)=C(C#N)C#N)=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: 8.2077 ± 0.0005 Å
• b: 33.788 ± 0.0019 Å
• c: 19.3173 ± 0.0011 Å
• α: 90°
• β: 92.882 ± 0.001°
• γ: 90°
• Cell volume: 5350.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0986
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No