Information card for entry 7243264

Structure parameters

• Formula: C30 H26 N4 O4
• Calculated formula: C30 H26 N4 O4
• SMILES: C1(C=CC(C=C1)=C(C#N)C#N)=C1N(CCN1Cc1ccc(cc1)C(=O)OC)Cc1ccc(cc1)C(=O)OC
• Title of publication: Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores
• Authors of publication: Witte, Felix; Rietsch, Philipp; Nirmalananthan-Budau, Nithiya; Weigert, Florian; Götze, Jan Phillip; Resch-Genger, Ute; Eigler, Siegfried; Paulus, Beate
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 9.4525 ± 0.0001 Å
• b: 11.1197 ± 0.0002 Å
• c: 14.5433 ± 0.0001 Å
• α: 97.639 ± 0.004°
• β: 108.409 ± 0.004°
• γ: 106.008 ± 0.003°
• Cell volume: 1352.99 ± 0.06 ų
• Cell temperature: 100 ± 2 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: 0.0678
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No