Information card for entry 4515187

Structure parameters

• Formula: C62 H66 N4 O4 S2
• Calculated formula: C62 H66 N4 O4 S2
• SMILES: c1(c(cc(c(c1)Sc1cc(O)ccc1)C#N)C#N)Sc1cc(O)ccc1.n1ccc(cc1)/C=C/c1ccc(OCCCCCCCC)cc1.n1ccc(cc1)/C=C/c1ccc(OCCCCCCCC)cc1
• Title of publication: Mesogens with Aggregation-Induced Emission Formed by Hydrogen Bonding
• Authors of publication: Saccone, Marco; Blanke, Meik; Daniliuc, Constantin G.; Rekola, Heikki; Stelzer, Jacqueline; Priimagi, Arri; Voskuhl, Jens; Giese, Michael
• Journal of publication: ACS Materials Letters
• Year of publication: 2019
• Pages of publication: 589
• a: 13.0379 ± 0.0004 Å
• b: 21.2055 ± 0.0006 Å
• c: 20.1869 ± 0.0007 Å
• α: 90°
• β: 104.64 ± 0.001°
• γ: 90°
• Cell volume: 5400 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No