Information card for entry 4516489

Structure parameters

• Common name: (coronene)2F4TCNQ
• Formula: C60 H24 F4 N4
• Calculated formula: C60 H24 F4 N4
• SMILES: c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61.N#CC(=C1C(F)=C(F)C(C(F)=C1F)=C(C#N)C#N)C#N.c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61
• Title of publication: Improved Dynamic Properties of Charge-Transfer-Type Supramolecular Rotor Composed of Coronene and F4TCNQ
• Authors of publication: Yoshida, Yukihiro; Kumagai, Yoshihide; Mizuno, Motohiro; Isomura, Kazuhide; Nakamura, Yuto; Kishida, Hideo; Saito, Gunzi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5513
• a: 10.5579 ± 0.001 Å
• b: 9.5156 ± 0.0009 Å
• c: 19.3079 ± 0.0019 Å
• α: 90°
• β: 93.088 ± 0.001°
• γ: 90°
• Cell volume: 1936.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No