Information card for entry 1507795

Structure parameters

• Formula: C13 H10 S4
• Calculated formula: C13 H10 S4
• SMILES: S1C(=C(SC1=C1SC(=C(S1)C#CC#C)C)C)C
• Title of publication: Controlled Grafting of Tetrathiafulvalene (TTF) Containing Diacetylenic Units on Hydrogen-Terminated Silicon Surfaces: From Redox-Active TTF Monolayer to Polymer Films
• Authors of publication: Yzambart, Gilles; Fabre, Bruno; Camerel, Franck; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 22
• Pages of publication: 12093
• a: 7.514 ± 0.0005 Å
• b: 7.9218 ± 0.0008 Å
• c: 22.6337 ± 0.0019 Å
• α: 90°
• β: 93.267 ± 0.003°
• γ: 90°
• Cell volume: 1345.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No