Information card for entry 7031496

Structure parameters

• Common name: copper complex with Et-Tol-DAPhen
• Formula: C64 H60 Cu N9 O7
• Calculated formula: C64 H60 Cu N9 O7
• SMILES: [Cu]1234([n]5c(C(=[O]1)N(c1ccc(cc1)C)CC)ccc1c5c5[n]2c(C(=O)N(c2ccc(cc2)C)CC)ccc5cc1)[O]=C(N(c1ccc(cc1)C)CC)c1[n]3c2c3[n]4c(C(=O)N(c4ccc(cc4)C)CC)ccc3ccc2cc1.N(=O)(=O)[O-]
• Title of publication: High selectivity towards small copper ions by a preorganized phenanthroline-derived tetradentate ligand and new insight into the complexation mechanism.
• Authors of publication: Xiao, Cheng-Liang; Wu, Qun-Yan; Mei, Lei; Yuan, Li-Yong; Wang, Cong-Zhi; Zhao, Yu-Liang; Chai, Zhi-Fang; Shi, Wei-Qun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 33
• Pages of publication: 12470 - 12473
• a: 17.9529 ± 0.0005 Å
• b: 18.415 ± 0.0004 Å
• c: 20.5742 ± 0.0006 Å
• α: 90°
• β: 107.485 ± 0.003°
• γ: 90°
• Cell volume: 6487.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0903
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No