Information card for entry 7234657

Structure parameters

• Common name: yld_124
• Chemical name: yld_124
• Formula: C50 H63 F3 N4 O3 S2
• Calculated formula: C50 H63 F3 N4 O3 S2
• SMILES: C1(=C(C#N)C#N)C(=C(C(c2ccccc2)(C(F)(F)F)O1)/C=C/C=C1/C=C(/C=C/c2ccc(cc2)N(CCOS(C)(C)C(C)(C)C)CCOS(C)(C)C(C)(C)C)CC(C1)(C)C)C#N
• Title of publication: Structure-function relationship exploration for enhanced thermal stability and electro-optic activity in monolithic organic NLO chromophores
• Authors of publication: Wenwei Jin; Peter V. Johnston; Delwin L. Elder; Karl T. Manner; Kerry E. Garrett; Werner Kaminsky; Ruimin Xu; Bruce H. Robinson; Larry R. Dalton
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3119 - 3124
• a: 7.905 ± 0.007 Å
• b: 13.915 ± 0.013 Å
• c: 22.51 ± 0.02 Å
• α: 105.216 ± 0.017°
• β: 95.622 ± 0.015°
• γ: 91.927 ± 0.016°
• Cell volume: 2373 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2711
• Residual factor for significantly intense reflections: 0.1484
• Weighted residual factors for significantly intense reflections: 0.3505
• Weighted residual factors for all reflections included in the refinement: 0.4243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No