Information card for entry 4113104

Structure parameters

• Formula: C13 H16 I2 Zr
• Calculated formula: C13 H16 I2 Zr
• SMILES: [Zr]12345678(I)(I)([CH]9=[CH]1[CH]2=[CH]3C4C9(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Pentadienyls vs Cyclopentadienyls and Reversal of Metal-Ligand Bonding Affinity with Metal Oxidation State: Synthesis, Molecular Structures, and Electronic Structures of High-Valent Zirconium Pentadienyl Complexes
• Authors of publication: Asha Rajapakshe; Nadine E. Gruhn; Dennis L. Lichtenberger; Rehan Basta; Atta M. Arif; Richard D. Ernst
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14105 - 14116
• a: 8.73 ± 0.0002 Å
• b: 13.1929 ± 0.0003 Å
• c: 13.0595 ± 0.0004 Å
• α: 90°
• β: 95.298 ± 0.0011°
• γ: 90°
• Cell volume: 1497.69 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No