Information card for entry 7038850

Structure parameters

• Formula: C92 H67 Er3 N20 O6
• Calculated formula: C92 H67 Er3 N20 O6
• SMILES: c12c3cc(C)cc1C=[N]1CCC[N]4=Cc5c6c(cc(c5)C)C=[N]5CCC[N](=C3)[Er]37895([n]5c%10c%11c(cccc%11)c5=Nc5c%11c(cccc%11)c(n95)N=c9c5c(cccc5)c([n]89)N=c8c9c(c(=N%10)n38)cccc9)[O]2[Er]2314([O]67)[O](C)[Er]145([O]=C(C)O3)([O]2C)[n]2c3c6c(cccc6)c2=Nc2c6c(cccc6)c(n52)N=c2c5c(cccc5)c([n]42)N=c2c4c(c(=N3)n12)cccc4
• Title of publication: New sandwich-type lanthanide complexes based on closed-macrocyclic Schiff base and phthalocyanine molecules.
• Authors of publication: Gao, Feng; Feng, Xiaowan; Yang, Liu; Chen, Xiaoyu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7476 - 7482
• a: 13.2605 ± 0.0013 Å
• b: 20.737 ± 0.002 Å
• c: 28.706 ± 0.003 Å
• α: 81.838 ± 0.001°
• β: 87.773 ± 0.001°
• γ: 88.261 ± 0.001°
• Cell volume: 7805.3 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No