Information card for entry 1512135

Structure parameters

• Common name: Cisdithiophenecyclopentadinitrile
• Chemical name: 7-dicyanomethylene-7H-cyclopenta-[1,2-b:4,3-b']dithiophene
• Formula: C12 H4 N2 S2
• Calculated formula: C12 H4 N2 S2
• SMILES: s1c2C(c3sccc3c2cc1)=C(C#N)C#N
• 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: 3.8226 ± 0.001 Å
• b: 8.471 ± 0.002 Å
• c: 31.554 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1021.8 ± 0.4 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: 0.0368
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No