Information card for entry 1543212

Structure parameters

• Formula: C34 H34 N4 O2 S2
• Calculated formula: C34 H34 N4 O2 S2
• SMILES: s1c2c(c3nc(sc3c(c2nc1CCCCCC)c1oc2ccccc2n1)CCCCCC)c1oc2ccccc2n1
• 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: 14.526 ± 0.002 Å
• b: 5.1215 ± 0.0007 Å
• c: 20.577 ± 0.003 Å
• α: 90°
• β: 109.041 ± 0.008°
• γ: 90°
• Cell volume: 1447.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3045
• Residual factor for significantly intense reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.3462
• Weighted residual factors for all reflections included in the refinement: 0.4364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No