Information card for entry 7132402

Structure parameters

• Formula: C46 H54 Cu N5 O
• Calculated formula: C46 H54 Cu N5 O
• SMILES: [Cu]12([n]3c4C[N]1(Cc1[n]2c(CN(Cc3ccc4)C(C)(C)C)ccc1)C(C)(C)C)n1c2ccc3ccccc3c2c2c3ccccc3ccc12.O(CC)CC
• 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: 13.72164 ± 0.00007 Å
• b: 14.80305 ± 0.00006 Å
• c: 18.99296 ± 0.00009 Å
• α: 90°
• β: 95.9445 ± 0.0004°
• γ: 90°
• Cell volume: 3837.15 ± 0.03 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No