Information card for entry 1567048

Structure parameters

• Formula: C53 H37 N11 O4
• Calculated formula: C53 H37 N11 O4
• SMILES: c1c(c(cc(c1C#N)C#N)C#N)C#N.n1c(cc(cc1C(=O)N[C@H](C)c1ccc2ccccc2c1)O)C(=O)N[C@H](C)c1cc2ccccc2cc1.c1c(c(cc(c1C#N)C#N)C#N)C#N.OCC
• Title of publication: Hierarchical supramolecular co-assembly formation employing multi-component light-harvesting charge transfer interactions giving rise to long-wavelength emitting luminescent microspheres.
• Authors of publication: Gorai, Tumpa; Lovitt, June I.; Umadevi, Deivasigamani; McManus, Gavin; Gunnlaugsson, Thorfinnur
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7805 - 7813
• a: 10.1334 ± 0.0004 Å
• b: 10.2002 ± 0.0003 Å
• c: 11.4807 ± 0.0004 Å
• α: 93.3946 ± 0.0013°
• β: 99.9779 ± 0.0014°
• γ: 107.948 ± 0.0013°
• Cell volume: 1103.79 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No