Information card for entry 1543210

Structure parameters

• Formula: C36 H36 N2 O2 S2
• Calculated formula: C36 H36 N2 O2 S2
• SMILES: s1c2c(c3nc(sc3c(c2nc1CCCCCC)c1oc2ccccc2c1)CCCCCC)c1oc2ccccc2c1
• 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: 14.575 ± 0.019 Å
• b: 7.664 ± 0.009 Å
• c: 14.393 ± 0.019 Å
• α: 90°
• β: 111.28 ± 0.014°
• γ: 90°
• Cell volume: 1498 ± 3 ų
• Cell temperature: 100 ± 2 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: 0.1514
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.2753
• Weighted residual factors for all reflections included in the refinement: 0.3062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No