Information card for entry 7011145

Structure parameters

• Formula: C47 H40 Eu N6 O8 S3
• Calculated formula: C47 H38 Eu N6 O8 S3
• SMILES: [Eu]123([O]=C(c4c(O1)n(nc4C)c1ccccc1)c1sccc1)([O]=C(c1c(O2)n(nc1C)c1ccccc1)c1sccc1)([O]=C(c1c(O3)n(nc1C)c1ccccc1)c1sccc1)([OH]CC)[OH2]
• Title of publication: Synthesis, structure and luminescence properties of new rare earth metal complexes with 1-phenyl-3-methyl-4-acylpyrazol-5-ones
• Authors of publication: Claudio Pettinari; Fabio Marchetti; Riccardo Pettinari; Andrei Drozdov; Sergei Troyanov; Alexander I. Voloshin; Nail M. Shavaleev
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1409 - 1415
• a: 8.853 ± 0.002 Å
• b: 34.27 ± 0.006 Å
• c: 15.1 ± 0.004 Å
• α: 90°
• β: 90.34 ± 0.03°
• γ: 90°
• Cell volume: 4581.1 ± 1.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1607
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections: 0.3343
• Weighted residual factors for significantly intense reflections: 0.2846
• Goodness-of-fit parameter for all reflections: 1.15
• Goodness-of-fit parameter for significantly intense reflections: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No