Information card for entry 2017755

Structure parameters

• Common name: bi-TTF(pyridine-bi-ester)-TCNQ
• Chemical name: bis{2-[(6,7-tetramethylene-3-methylsulfanyltetrathiafulvalen-2- yl)sulfanyl]ethyl} pyridine-2,6-dicarboxylate‒tetracyanoquinodimethane‒ dichloromethane (2/1/2)
• Formula: C80 H74 Cl4 N6 O8 S24
• Calculated formula: C80 H74 Cl4 N6 O8 S24
• SMILES: N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N.CSC1=C(SCCOC(=O)c2cccc(n2)C(=O)OCCSC2=C(SC)SC(=C3SC4=C(S3)CCCC4)S2)SC(=C2SC3=C(S2)CCCC3)S1.CSC1=C(SCCOC(=O)c2cccc(n2)C(=O)OCCSC2=C(SC)SC(=C3SC4=C(S3)CCCC4)S2)SC(=C2SC3=C(S2)CCCC3)S1.ClCCl.ClCCl
• Title of publication: Donor‒acceptor complex of a new bis-TTF donor containing a pyridine diester spacer with TCNQ as the acceptor: a disappointing system
• Authors of publication: Kaboub, Lakhemici; Fabre, Jean-Marc; Vendier, Laure; Legros, Jean-Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o429 - o432
• a: 11.322 ± 0.0015 Å
• b: 12.9538 ± 0.0016 Å
• c: 17.659 ± 0.002 Å
• α: 71.165 ± 0.012°
• β: 84.364 ± 0.011°
• γ: 71.257 ± 0.012°
• Cell volume: 2321.2 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes