Information card for entry 4510656

Structure parameters

• Common name: BuG
• Formula: C9 H13 N5 O
• Calculated formula: C9 H13 N5 O
• SMILES: c1([nH]c(=O)c2c(n1)n(cn2)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: 11.029 ± 0.001 Å
• b: 10.759 ± 0.002 Å
• c: 26.357 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3127.5 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.3072
• Weighted residual factors for all reflections included in the refinement: 0.333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No