Information card for entry 7705713

Structure parameters

• Formula: C39 H50 Br3 Cl3 Er F12 O10 P3
• Calculated formula: C39 H50 Br3 Cl3 Er F12 O10 P3
• SMILES: c1(c(c(c(c(c1CP(OC(C)C)(OC(C)C)=[O][Er](Cl)(Cl)([O]=P(Cc1c(c(c(c(c1F)F)Br)F)F)(OC(C)C)OC(C)C)([O]=P(Cc1c(c(c(c(c1F)F)Br)F)F)(OC(C)C)OC(C)C)[OH2])F)F)Br)F)F.[Cl-]
• Title of publication: Functionalised phosphonate ester supported lanthanide (Ln = La, Nd, Dy, Er) complexes.
• Authors of publication: Koehne, Ingo; Lik, Artur; Gerstel, Miriam; Bruhn, Clemens; Reithmaier, Johann Peter; Benyoucef, Mohamed; Pietschnig, Rudolf
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 46
• Pages of publication: 16683 - 16692
• a: 13.3443 ± 0.0019 Å
• b: 14.464 ± 0.002 Å
• c: 16.184 ± 0.002 Å
• α: 111.069 ± 0.01°
• β: 110.094 ± 0.011°
• γ: 91.11 ± 0.012°
• Cell volume: 2700.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No