Information card for entry 7206028

Structure parameters

• Common name: (EDTTTFImH)2(CLA)
• Chemical name: (EDTTTFImH)2(CLA)
• Formula: C28 H18 Cl2 N4 O4 S12
• Calculated formula: C28 H18 Cl2 N4 O4 S12
• SMILES: C12=C(SC(S2)=C2SC(=CS2)c2[nH]cc[nH+]2)SCCS1.[O-]C1=C(Cl)C(=O)C([O-])=C(C1=O)Cl.c1(C2=CSC(=C3SC4=C(S3)SCCS4)S2)[nH]cc[nH+]1
• Title of publication: Proton-transfer salts between an EDT-TTF derivative having imidazole-ring and anilic acids: multi-dimensional networks by acid‒base hydrogen-bonds, π-stacks and chalcogen atom interactions
• Authors of publication: Murata, Tsuyoshi; Yakiyama, Yumi; Nakasuji, Kazuhiro; Morita, Yasushi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3689
• a: 16.382 ± 0.0014 Å
• b: 10.512 ± 0.0004 Å
• c: 21.654 ± 0.002 Å
• α: 90°
• β: 108.56 ± 0.004°
• γ: 90°
• Cell volume: 3535 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No