Information card for entry 1543209

Structure parameters

• Formula: C26 H30 N4 S4
• Calculated formula: C26 H30 N4 S4
• SMILES: s1c2c(c3sccn3)c3nc(sc3c(c2nc1CCCCCC)c1sccn1)CCCCCC
• 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: 8.5288 ± 0.0011 Å
• b: 8.7463 ± 0.0011 Å
• c: 9.9866 ± 0.0014 Å
• α: 105.144 ± 0.007°
• β: 93.192 ± 0.007°
• γ: 117.597 ± 0.008°
• Cell volume: 623.53 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No