Information card for entry 7132400

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: 18.82101 ± 0.00012 Å
• b: 16.82525 ± 0.00012 Å
• c: 21.49677 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6807.34 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No