Information card for entry 1512136

Structure parameters

• Common name: Transdithiophenecyclopentadinitrile
• Chemical name: 4-dicyanomethylene-4H-cyclopenta[2,1-b:3,4-b']dithiophene
• Formula: C12 H4 N2 S2
• Calculated formula: C12 H4 N2 S2
• SMILES: s1c2c(C(c3c2scc3)=C(C#N)C#N)cc1
• Title of publication: Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes
• Authors of publication: Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 33
• Pages of publication: 16759
• a: 3.8268 ± 0.0003 Å
• b: 14.7465 ± 0.0012 Å
• c: 17.3489 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 979.03 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No