Information card for entry 1543211

Structure parameters

• Formula: C36 H36 N2 S4
• Calculated formula: C36 H36 N2 S4
• Title of publication: To bend or not to bend ‒ are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity?
• Authors of publication: Conboy, Gary; Spencer, Howard J.; Angioni, Enrico; Kanibolotsky, Alexander L.; Findlay, Neil J.; Coles, Simon J.; Wilson, Claire; Pitak, Mateusz B.; Risko, Chad; Coropceanu, Veaceslav; Brédas, Jean-Luc; Skabara, Peter J.
• Journal of publication: Mater. Horiz.
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 333
• a: 15.2375 ± 0.001 Å
• b: 7.3024 ± 0.0006 Å
• c: 28.201 ± 0.003 Å
• α: 90°
• β: 99.461 ± 0.007°
• γ: 90°
• Cell volume: 3095.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No