Information card for entry 2016622

Structure parameters

• Common name: 3,4-[2,2-Bis(methoxyethoxymethoxymethyl)propylenedithio]- 3',4'-(ethylenedithio)tetrathiafulvalene
• Chemical name: 2-(1,3-dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,6- bis(methoxyethoxymethoxymethyl)-1,3-dithiolo[4,5-b][1,4]dithiepine
• Formula: C21 H30 O6 S8
• Calculated formula: C21 H30 O6 S8
• SMILES: COCCOCOCC1(COCOCCOC)CSC2=C(SC1)SC(=C1SC3=C(S1)SCCS3)S2
• Title of publication: 3,4-[2,2-Bis(methoxyethoxymethoxymethyl)propylenedithio]-3',4'-(ethylenedithio)tetrathiafulvalene: a spiro-substituted BEDT‒TTF analogue
• Authors of publication: Brooks, Andrew C.; Day, Peter; Wallis, John D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o245 - o247
• a: 6.8227 ± 0.001 Å
• b: 19.7775 ± 0.0004 Å
• c: 20.3661 ± 0.0004 Å
• α: 90°
• β: 94.905 ± 0.001°
• γ: 90°
• Cell volume: 2738.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes