Information card for entry 4334248

Structure parameters

• Formula: C28 H42 N Y
• Calculated formula: C28 H42 N Y
• SMILES: [Y]12345678(n9c(c(c(c9C)C)C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Density Functional Theory and X-ray Analysis of the Structural Variability in η5,η5,η1-Tris(ring) Rare Earth/Actinide Tetramethylpyrrolyl Complexes, (C5Me5)2M(NC4Me4)
• Authors of publication: Christopher L. Webster; Jefferson E. Bates; Ming Fang; Joseph W. Ziller; Filipp Furche; William J. Evans
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3565 - 3572
• a: 16.8194 ± 0.001 Å
• b: 13.6739 ± 0.0008 Å
• c: 22.9375 ± 0.0014 Å
• α: 90°
• β: 105.347 ± 0.0007°
• γ: 90°
• Cell volume: 5087.2 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No