Information card for entry 4516527

Structure parameters

• Common name: Coronene F4TCNQ
• Formula: C60 H24 F4 N4
• Calculated formula: C60 H24 F4 N4
• SMILES: c1cc2c3c4c1ccc1ccc5c(c41)c1c(ccc(cc2)c31)cc5.C1(C(C(F)=C(C(C=1F)=C(C#N)C#N)F)=C(C#N)C#N)F.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
• Title of publication: Crystal Growth, Dynamic and Charge Transfer Properties of New Coronene Charge Transfer Complexes
• Authors of publication: Kataeva, Olga; Khrizanforov, Mikhail; Budnikova, Yulia; Islamov, Daut; Burganov, Timur; Vandyukov, Alexander; Lyssenko, Konstantin; Mahns, Benjamin; Nohr, Markus; Hampel, Silke; Knupfer, Martin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 331
• a: 10.7153 ± 0.0004 Å
• b: 9.6687 ± 0.0004 Å
• c: 19.3435 ± 0.0008 Å
• α: 90°
• β: 92.856 ± 0.002°
• γ: 90°
• Cell volume: 2001.56 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2692
• Weighted residual factors for all reflections included in the refinement: 0.2767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No