Information card for entry 7028328

Structure parameters

• Formula: C224 H112 N16 O16 Y
• Calculated formula: C224 H112 N16 O16 Y
• SMILES: c12=Nc3c4c(c5=Nc6c7c(c8n6[Y]69%10%11(n2c(=Nc2c%12cc%13c(cc%12c(=N8)[n]62)Oc2c(c6c(O%13)ccc8ccccc68)c6ccccc6cc2)c2c1cc1c(c2)Oc2c(c6c(O1)ccc1ccccc61)c1ccccc1cc2)([n]1c2c6cc8Oc%12c(c%13c(Oc8cc6c1=Nc1c6cc8Oc%14c(c%15c(Oc8cc6c(n%111)N=c1c6cc8Oc%11c(c%16c(Oc8cc6c([n]91)N=c1c6cc8Oc9c(c%17c(Oc8cc6c(=N2)[n]%101)ccc1ccccc%171)c1ccccc1cc9)ccc1ccccc%161)c1ccccc1cc%11)ccc1ccccc%151)c1ccccc1cc%14)ccc1c%13cccc1)c1c(cc%12)cccc1)[n]35)cc1c(c7)Oc2c(c3c(O1)ccc1ccccc31)c1ccccc1cc2)cc1c(c4)Oc2c(c3c(O1)ccc1ccccc31)c1ccccc1cc2
• 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: 21.5507 ± 0.0005 Å
• b: 21.5507 ± 0.0005 Å
• c: 22.5192 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10458.7 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No