Information card for entry 4510657

Structure parameters

• Common name: (BuGH)(F2TCNQ)(MeOH)
• Formula: C22 H20 F2 N9 O2
• Calculated formula: C22 H20 F2 N9 O2
• SMILES: FC1C(C=C(F)C(=C(C#N)C#N)C=1)=C(C#N)C#N.Nc1nc2n(CCCC)c[nH+]c2c(=O)[nH]1.OC
• 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: 10.219 ± 0.004 Å
• b: 10.475 ± 0.007 Å
• c: 12.735 ± 0.004 Å
• α: 69.56 ± 0.03°
• β: 85.46 ± 0.03°
• γ: 61.98 ± 0.03°
• Cell volume: 1121.7 ± 1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1834
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No