Information card for entry 7243834

Structure parameters

• Formula: C30 H49 N5 O4
• Calculated formula: C30 H49 N5 O4
• SMILES: CCCNC(=O)OCCCCC#CC#CCCCCOc1nnc(nn1)OCCCCCCCCCCCC
• Title of publication: Enhanced mechano-responsive fluorescence in polydiacetylene thin films through functionalization with tetrazine dyes: photopolymerization, energy transfer and AFM coupled to fluorescence microscopy studies
• Authors of publication: Polacchi, Luca; Brosseau, Arnaud; Guillot, Régis; Métivier, Rémi; Allain, Clémence
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 7.1986 ± 0.0018 Å
• b: 7.591 ± 0.0018 Å
• c: 28.718 ± 0.007 Å
• α: 84.702 ± 0.017°
• β: 89.324 ± 0.018°
• γ: 80.32 ± 0.02°
• Cell volume: 1540.3 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.3944
• Residual factor for significantly intense reflections: 0.1715
• Weighted residual factors for significantly intense reflections: 0.2919
• Weighted residual factors for all reflections included in the refinement: 0.395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No