Information card for entry 4000996

Structure parameters

• Common name: (MeEDO-TTF)4HCTMM
• Chemical name: (MeEDO-TTF)4HCTMM
• Formula: C46 H32 N6 O8 S16
• Calculated formula: C46 H32 N6 O8 S16
• SMILES: N#CC(C#N)=C([C-](C#N)C#N)[C-](C#N)C#N.CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1
• Title of publication: Prediction of the Electronic Structure via Molecular Stacking Mode of Radical Cation Salts Based on Asymmetric Donor Molecule MeEDO-TTF
• Authors of publication: Shao, Xiangfeng; Yoshida, Yukihiro; Nakano, Yoshiaki; Yamochi, Hideki; Sakata, Masafumi; Maesato, Mitsuhiko; Otsuka, Akihiro; Saito, Gunzi; Koshihara, Shin-ya
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1085
• a: 8.382 ± 0.0005 Å
• b: 21.511 ± 0.0014 Å
• c: 16.292 ± 0.0019 Å
• α: 90°
• β: 97.587 ± 0.006°
• γ: 90°
• Cell volume: 2911.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.1144
• Weighted residual factors for significantly intense reflections: 0.3257
• Weighted residual factors for all reflections included in the refinement: 0.3452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.374
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No