Information card for entry 7011147

Structure parameters

• Formula: C56 H53 N6 Nd O8
• Calculated formula: C56 H53 N6 Nd O8
• SMILES: [Nd]123(Oc4n(nc(c4C(=[O]1)Cc1ccccc1)C)c1ccccc1)(Oc1n(nc(c1C(=[O]2)Cc1ccccc1)C)c1ccccc1)(Oc1n(nc(c1C(=[O]3)Cc1ccccc1)C)c1ccccc1)([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: 13.1864 ± 0.0008 Å
• b: 14.9116 ± 0.0009 Å
• c: 15.1994 ± 0.0009 Å
• α: 87.835 ± 0.008°
• β: 66.55 ± 0.01°
• γ: 64.16 ± 0.01°
• Cell volume: 2434.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.1018
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No