Information card for entry 4064244

Structure parameters

• Formula: C63 H111 O2 Y5
• Calculated formula: C63 H111 O2 Y5
• SMILES: [Y]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)CC)[H][Y]12349%10%11([c]%12([c]4([c]3([c]2([c]1%12C)C)C)C)CC)[H]5[YH]1234([O]5CCCC5)([c]5([c]1([c]2([c]3([c]45C)C)C)C)CC)([H][Y]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)CC)([H][Y]1234([O]5CCCC5)([c]5([c]4([c]3([c]2([c]15C)C)C)C)CC)([H]%10)[H]6%11)([H]7)[H]8)[H]9
• Title of publication: Tetra-, Penta-, and Hexanuclear Yttrium Hydride Clusters from Half-Sandwich Bis(aminobenzyl) Complexes Containing Various Cyclopentadienyl Ligands
• Authors of publication: Shima, Takanori; Nishiura, Masayoshi; Hou, Zhaomin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2513
• a: 22.782 ± 0.002 Å
• b: 13.2011 ± 0.0011 Å
• c: 24.695 ± 0.002 Å
• α: 90°
• β: 114.81 ± 0.001°
• γ: 90°
• Cell volume: 6741.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0991
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No