Information card for entry 7228364

Structure parameters

• Common name: ([6]helicene)(Me2TCNQ)
• Formula: C40 H24 N4
• Calculated formula: C40 H24 N4
• SMILES: c1ccc2c(c1)ccc1c2c2c(cc1)ccc1ccc3ccccc3c21.N#CC(=C1C(=CC(C(=C1)C)=C(C#N)C#N)C)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: 14.4593 ± 0.0007 Å
• b: 11.4032 ± 0.0006 Å
• c: 17.8273 ± 0.0009 Å
• α: 90°
• β: 102.652 ± 0.001°
• γ: 90°
• Cell volume: 2868 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No