Information card for entry 4307864

Structure parameters

• Common name: neodymium(tris(3,5-dimethylpyrazolyl)methane tris-(2,6-dimethylphenoxide)
• Formula: C52 H73 N6 Nd O6
• Calculated formula: C52 H73 N6 Nd O6
• SMILES: [Nd]12(Oc3c(cccc3C)C)(Oc3c(cccc3C)C)(Oc3c(cccc3C)C)[n]3n(C(n4[n]2c(C)cc4C)n2[n]1c(C)cc2C)c(cc3C)C.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Solid-State Structures of Pyrazolylmethane Complexes of the Rare Earths
• Authors of publication: Andrea Sella; Sarah E. Brown; Jonathan W. Steed; Derek A. Tocher
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1856 - 1864
• a: 12.5317 ± 0.0011 Å
• b: 16.2143 ± 0.0014 Å
• c: 16.3503 ± 0.0014 Å
• α: 60.779 ± 0.001°
• β: 77.205 ± 0.001°
• γ: 82.508 ± 0.001°
• Cell volume: 2826.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No