Information card for entry 4512707

Structure parameters

• Common name: coronene-F4TCNQ
• Formula: C36 H12 F4 N4
• Calculated formula: C36 H12 F4 N4
• SMILES: c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61.N#CC(=C1C(F)=C(F)C(C(F)=C1F)=C(C#N)C#N)C#N
• Title of publication: Structure‒Property Relationship of Supramolecular Rotators of Coronene in Charge-Transfer Solids
• Authors of publication: Yoshida, Yukihiro; Kumagai, Yoshihide; Mizuno, Motohiro; Saito, Gunzi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1389
• a: 7.0039 ± 0.0006 Å
• b: 8.6312 ± 0.0008 Å
• c: 11.3183 ± 0.001 Å
• α: 109.504 ± 0.001°
• β: 104.794 ± 0.001°
• γ: 90.131 ± 0.001°
• Cell volume: 620.69 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No