Information card for entry 7132397

Structure parameters

• Formula: C42 H44 Cu N5
• Calculated formula: C42 H44 Cu N5
• SMILES: [Cu]12(n3c4ccc5ccccc5c4c4c5ccccc5ccc34)[N]3(C(C)(C)C)Cc4[n]1c(ccc4)CN(C(C)(C)C)Cc1[n]2c(ccc1)C3
• Title of publication: Deep-red photoluminescent mechanoresponsive polymers with dynamic Cu^I-arylamide mechanophores.
• Authors of publication: Gridneva, Tatiana; Karimata, Ayumu; Bansal, Richa; Fayzullin, Robert R.; Vasylevskyi, Serhii; Bruhacs, Andrew; Khusnutdinova, Julia R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 60
• Journal issue: 2
• Pages of publication: 212 - 215
• a: 15.29636 ± 0.00014 Å
• b: 13.67332 ± 0.0001 Å
• c: 17.78811 ± 0.00018 Å
• α: 90°
• β: 114.721 ± 0.0012°
• γ: 90°
• Cell volume: 3379.45 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No