Information card for entry 7238513

Structure parameters

• Common name: (EDO-TTF-U)2(TCNQ)
• Formula: C44 H36 N8 O8 S8
• Calculated formula: C44 H36 N8 O8 S8
• Title of publication: Modulation of charge-transfer complexes assisted by complementary hydrogen bonds of nucleobases: TCNQ complexes of a uracil-substituted EDO-TTF
• Authors of publication: Murata, Tsuyoshi; Umemoto, Yoshikazu; Miyazaki, Eigo; Nakasuji, Kazuhiro; Morita, Yasushi
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6881
• a: 7.2485 ± 0.0013 Å
• b: 10.373 ± 0.002 Å
• c: 16.028 ± 0.003 Å
• α: 89.459 ± 0.009°
• β: 77.009 ± 0.007°
• γ: 79.014 ± 0.008°
• Cell volume: 1152.1 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No