Information card for entry 7055016

Structure parameters

• Common name: b(HTT08MR
• Chemical name: 3,7-bis[5-(5-hexylthiophen-2-yl)thienyl]-1,5,2,4,6,8-dithiatetrazocine
• Formula: C15 H17 N2 S3
• Calculated formula: C15 H17 N2 S3
• 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: 6.6627 ± 0.0004 Å
• b: 9.345 ± 0.0006 Å
• c: 13.5348 ± 0.0007 Å
• α: 98.497 ± 0.003°
• β: 102.934 ± 0.004°
• γ: 107.792 ± 0.003°
• Cell volume: 760.54 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No