Information card for entry 4348525

Structure parameters

• Formula: C170 H172 Cl30 N24 O41 Tm Y
• Calculated formula: C170 H172 Cl30 N24 O41 Tm Y
• SMILES: [Tm]123456([n]78[Y]9%10%11%12%13(n%14c%15=Nc%16[n]%11c(=Nc%11n%10c(N=c%10[n]9c(N=c%14c9c%15cccc9)c9ccccc%109)c9ccccc%119)c9ccccc%169)[n]91c1N=c8c8c(c7=Nc7[n]3%13c(=Nc3c%10c(c(N=c9c9c1cc1c(c9)OCCOCCOCCOCCO1)[n]2%123)cc1c(c%10)OCCOCCOCCOCCO1)c1cc2c(cc71)OCCOCCOCCOCCO2)cc1c(c8)OCCOCCOCCOCCO1)n1c2=Nc3[n]6c(=Nc6n5c(N=c5[n]4c(N=c1c1c2cc2c(c1)OCCOCCOCCOCCO2)c1cc2c(cc51)OCCOCCOCCOCCO2)c1cc2c(cc61)OCCOCCOCCOCCO2)c1cc2c(cc31)OCCOCCOCCOCCO2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• Title of publication: Determination of the Structural Parameters of Heteronuclear (Phthalocyaninato)bis(crownphthalocyaninato)lanthanide(III) Triple-Deckers in Solution by Simultaneous Analysis of NMR and Single-Crystal X-ray Data.
• Authors of publication: Polovkova, Marina A.; Martynov, Alexander G.; Birin, Kirill P.; Nefedov, Sergey E.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 18
• Pages of publication: 9258 - 9269
• a: 24.563 ± 0.002 Å
• b: 38.104 ± 0.004 Å
• c: 22.629 ± 0.002 Å
• α: 90°
• β: 101.392 ± 0.002°
• γ: 90°
• Cell volume: 20762 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1889
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.2572
• Weighted residual factors for all reflections included in the refinement: 0.2864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No