Information card for entry 7705709

Structure parameters

• Formula: C13 H16 Br F4 O3 P
• Calculated formula: C13 H16 Br F4 O3 P
• SMILES: Brc1c(F)c(F)c(CP(=O)(OC(C)C)OC(C)C)c(F)c1F
• 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: 7.6543 ± 0.0006 Å
• b: 11.3119 ± 0.0008 Å
• c: 11.4882 ± 0.0009 Å
• α: 115.082 ± 0.006°
• β: 97.147 ± 0.006°
• γ: 106.395 ± 0.006°
• Cell volume: 829.47 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No