Information card for entry 2018934

Structure parameters

• Common name: Bis(ethylenedithio)tetrathiafulvalene‒2,3-dichloro-5,6-dicyano-<i>p</i>-benzoquinone (1/1)
• Chemical name: Bi[5,6-dihydro-1,3-dithiolo[4,5-b][1,4]-dithiine-2-ylidene]‒2,3-dichloro-5,6-dicyano-<i>p</i>-benzoquinone (1/1)
• Formula: C18 H8 Cl2 N2 O2 S8
• Calculated formula: C18 H8 Cl2 N2 O2 S8
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl
• Title of publication: The bis(ethylenedithio)tetrathiafulvalene-based ionic charge-transfer complex with 2,3-dichloro-5,6-dicyano-<i>p</i>-benzoquinone
• Authors of publication: Nakagawa, Yuki; Takahashi, Yukihiro; Harada, Jun; Inabe, Tamotsu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 400 - 402
• a: 6.5975 ± 0.0006 Å
• b: 13.0254 ± 0.001 Å
• c: 13.3531 ± 0.001 Å
• α: 103.739 ± 0.002°
• β: 98.123 ± 0.003°
• γ: 99.217 ± 0.002°
• Cell volume: 1080.86 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes