Information card for entry 7028329

Structure parameters

• Formula: C224 H112 N16 O16 Y
• Calculated formula: C224 H112 N16 O16 Y
• SMILES: c12c(c3=Nc4c5cc6c(cc5c5=Nc7c8cc9c(cc8c8n7[Y]7%10%11%12(n3c1=Nc1c3c(c(=N8)[n]%121)cc1c(c3)Oc3c(c8c(O1)ccc1ccccc81)c1ccccc1cc3)(n1c3=Nc8c%12c(c(=Nc%13c%14c(c(n7%13)N=c7c%13c(c([n]%107)N=c1c1c3cc3c(c1)Oc1c(c7c(O3)ccc3ccccc73)c3ccccc3cc1)cc1c(c%13)Oc3c(c7c(O1)ccc1ccccc71)c1ccccc1cc3)cc1c(c%14)Oc3c(c7c(O1)ccc1ccccc71)c1ccccc1cc3)[n]%118)cc1c(c%12)Oc3c(c7c(O1)ccc1ccccc71)c1ccccc1cc3)[n]45)Oc1c(c3c(O9)ccc4ccccc34)c3ccccc3cc1)Oc1c(c3c(O6)ccc4ccccc34)c3ccccc3cc1)cc1c(Oc3c(c4c5ccccc5ccc4O1)c1ccccc1cc3)c2
• Title of publication: Chiral bis(phthalocyaninato) yttrium double-decker complexes. Synthesis, structure, spectroscopy, and electrochemistry.
• Authors of publication: Zhou, Hang; Wang, Kang; Qi, Dongdong; Jiang, Jianzhuang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1699 - 1705
• a: 21.6634 ± 0.0005 Å
• b: 21.6634 ± 0.0005 Å
• c: 22.6033 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10607.8 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No