Information card for entry 7050448

Structure parameters

• Formula: C29 H27 N3 S16
• Calculated formula: C29 H27 N3 S16
• SMILES: C1(SC(=C(S1)SC)SC)=C1SC(=C(SCc2nc(CSC3=C(SC(=C4SC(=C(S4)SC)SC)S3)SCCC#N)ccc2)S1)SCCC#N
• Title of publication: Synthesis, redox behaviour and X-ray structure of bis-TTF containing a pyridine unit as a potential building block in the construction of conducting magnetic materials
• Authors of publication: Bouguessa, Sabrina; Hervé, Katel; Golhen, Stéphane; Ouahab, Lahcène; Fabre, Jean-Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 560
• a: 43.363 ± 0.0016 Å
• b: 5.873 ± 0.0002 Å
• c: 16.173 ± 0.0008 Å
• α: 90°
• β: 100.367 ± 0.002°
• γ: 90°
• Cell volume: 4051.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1155
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No