Information card for entry 1564039

Structure parameters

• Formula: C63 H65 Gd N14 O6
• Calculated formula: C63 H65 Gd N14 O6
• SMILES: [Gd]1234([n]5cccc6c5c5c(cc6)ccc[n]15)(OC(=CC(=[O]2)c1cn(nc1C)C)c1cn(nc1C)C)([O]=C(C=C(O3)c1cn(nc1C)C)c1cn(nc1C)C)OC(=CC(=[O]4)c1cn(nc1C)C)c1cn(nc1C)C.c1ccccc1.c1ccccc1
• Title of publication: Synthesis, crystal structure and photophysical properties of mixed-ligand lanthanide complexes with 1,3-diketonates bearing pyrazole moieties and 1,10-phenanthroline
• Authors of publication: Taydakov, Ilya V.; Korshunov, Vladislav M.; Belousov, Yuriy A.; Nelyubina, Yulia V.; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119922
• a: 34.4959 ± 0.0018 Å
• b: 18.5702 ± 0.001 Å
• c: 22.5305 ± 0.0012 Å
• α: 90°
• β: 123.784 ± 0.001°
• γ: 90°
• Cell volume: 11995.8 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No