Information card for entry 7204736

Structure parameters

• Common name: AcOPM-BTTF
• Chemical name: 4-(4-acetoxyphenyl)-5-methyl-4',5'benzotetrathiafulvalene
• Formula: C19 H14 O2 S4
• Calculated formula: C19 H14 O2 S4
• SMILES: S1c2c(SC1=C1SC(=C(S1)C)c1ccc(OC(=O)C)cc1)cccc2
• Title of publication: Structural study and electrical conductivity of salts based on functionalized TTF containing peripheral selenium atomsElectronic supplementary information (ESI) available: rotatable 3-D crystal structure diagrams and a table of selected torsion angles for Ic?e and (Ic)2?TCNQ. See http://www.rsc.org/suppdata/jm/b3/b308514g/
• Authors of publication: Kaboub, Lakhemici; Legros, Jean-Pierre; Donnadieu, Bruno; Gouasmia, Abdel-Krim; Boudiba, Louiza; Fabre, Jean-Marc
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2004
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 351
• a: 15.013 ± 0.001 Å
• b: 9.462 ± 0.001 Å
• c: 13.355 ± 0.001 Å
• α: 90°
• β: 109.64 ± 0.01°
• γ: 90°
• Cell volume: 1786.7 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No