Information card for entry 4510658

Structure parameters

• Common name: (BuGH)(F4TCNQ)
• Formula: C21 H14 F4 N9 O
• Calculated formula: C21 H14 F4 N9 O
• SMILES: FC1C(=C(C#N)C#N)C(F)=C(F)C(C=1F)=C(C#N)C#N.O=c1[nH]c(nc2n(c[nH+]c12)CCCC)N
• Title of publication: Exploration of Charge-Transfer Solids Utilizing Nucleobases: Nanoarchitectures by Hydrogen-Bonds in the Ionic Assemblies of Guanine and TCNQ Derivatives
• Authors of publication: Murata, Tsuyoshi; Saito, Gunzi; Nakamura, Kenji; Maesato, Mitsuhiko; Hiramatsu, Takaaki; Yoshida, Yukihiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2778
• a: 21.8346 ± 0.0015 Å
• b: 6.8446 ± 0.0003 Å
• c: 29.771 ± 0.003 Å
• α: 90°
• β: 99.016 ± 0.008°
• γ: 90°
• Cell volume: 4394.3 ± 0.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.3859
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No