Information card for entry 4334249

Structure parameters

• Formula: C28 H42 N Y
• Calculated formula: C28 H42 N Y
• SMILES: [Y]12345678([c]9([c]3([c]4([c]1([c]29C)C)C)C)C)([c]1([c]5([c]6([c]8([c]71C)C)C)C)C)N1C(=C(C(=C1C)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: 12.3106 ± 0.0004 Å
• b: 13.8027 ± 0.0005 Å
• c: 15.9133 ± 0.0005 Å
• α: 90°
• β: 105.944 ± 0.0004°
• γ: 90°
• Cell volume: 2599.95 ± 0.15 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No