Information card for entry 7055018

Structure parameters

• Common name: b(4HT)8MR
• Chemical name: 3,7-bis(4-hexylthienyl)-1,5,2,4,6,8-dithiatetrazocine
• Formula: C22 H30 N4 S4
• Calculated formula: C22 H30 N4 S4
• SMILES: S1N=C(c2cc(cs2)CCCCCC)N=S=NC(c2cc(cs2)CCCCCC)=N1
• Title of publication: Influence of substitution pattern and enhanced π-conjugation on a family of thiophene functionalized 1,5-dithia-2,4,6,8-tetrazocines
• Authors of publication: Magnan, François; Korobkov, Ilia; Brusso, Jaclyn
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 7272
• a: 11.837 ± 0.004 Å
• b: 5.482 ± 0.002 Å
• c: 18.312 ± 0.006 Å
• α: 90°
• β: 92.953 ± 0.012°
• γ: 90°
• Cell volume: 1186.7 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1625
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No