Information card for entry 4307860

Structure parameters

• Common name: yttrium(tris(3,5-dimethylpyrazolyl)methane trichloride
• Formula: C20 H28 Cl3 N8 Y
• Calculated formula: C20 H28 Cl3 N8 Y
• SMILES: [Y]12(Cl)(Cl)(Cl)[n]3n(C(n4[n]1c(cc4C)C)n1c(cc(C)[n]21)C)c(cc3C)C.C(#N)C.N#CC
• 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: 9.504 ± 0.0006 Å
• b: 16.3094 ± 0.001 Å
• c: 17.1537 ± 0.0006 Å
• α: 90°
• β: 94.378 ± 0.003°
• γ: 90°
• Cell volume: 2651.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No