Information card for entry 2103143

Structure parameters

• Common name: [Bis(ethylenedithio)tetrathiafulvalene] thiocyanate 1:0.77
• Formula: C10.77 H8 N0.77 S8.77
• Calculated formula: C10.7 H8 N0.808 S8.771
• Title of publication: Quasi-three-dimensional network of molecular interactions and electronic structure of a new organic semiconductor, ET(NCS)~0.77~
• Authors of publication: Kazheva, Olga N.; Canadell, Enric; Aleksandrov, Grigorii G.; Kushch, Nataliya D.; Dyachenko, Oleg A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 148 - 152
• a: 6.638 ± 0.001 Å
• b: 8.309 ± 0.002 Å
• c: 28.776 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587.1 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No