Information card for entry 7204737

Structure parameters

• Common name: AcOPM-PDSTTF
• Chemical name: 4-(4-acetoxyphenyl)-5-methyl-4',5'propylenediselenotetrathiafulvalene
• Formula: C18 H16 O2 S4 Se2
• Calculated formula: C18 H16 O2 S4 Se2
• SMILES: [Se]1C2=C([Se]CCC1)SC(=C1SC(=C(S1)c1ccc(OC(=O)C)cc1)C)S2
• 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: 6.641 ± 0.002 Å
• b: 23.033 ± 0.005 Å
• c: 13.83 ± 0.003 Å
• α: 90°
• β: 101.19 ± 0.02°
• γ: 90°
• Cell volume: 2075.2 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No