Information card for entry 7225909

Structure parameters

• Common name: BN-TTF
• Chemical name: bis(naphtho[1,2-d])tetrathiafulvalene
• Formula: C22 H12 S4
• Calculated formula: C22 H12 S4
• SMILES: C1(/Sc2c(ccc3ccccc23)S1)=C1\Sc2c(ccc3ccccc23)S1
• Title of publication: Structural and electronic characterisation of π-extended tetrathiafulvalene derivatives as active components in field-effect transistors.
• Authors of publication: Campos, Antonio; Oxtoby, Neil; Galindo, Sergi; Pfattner, Raphael; Veciana, Jaume; Bromley, Stefan T.; Rovira, Concepció; Mas-Torrent, Marta
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 33
• Pages of publication: 6149 - 6152
• a: 3.9274 ± 0.0014 Å
• b: 7.167 ± 0.003 Å
• c: 15.716 ± 0.006 Å
• α: 83.267 ± 0.006°
• β: 89.379 ± 0.006°
• γ: 80.859 ± 0.006°
• Cell volume: 433.7 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No