Information card for entry 4319874

Structure parameters

• Formula: C9 H12 I O Re
• Calculated formula: C9 H12 I O Re
• SMILES: [Re]123(I)(=O)[C](#[C]1CCC[C]2#[C]3C)C
• Title of publication: Rhenium Oxo Complexes of a Chelating Diyne Ligand. Synthesis and Study of the Kinetics of Protonation
• Authors of publication: Yi Han; C. Jeff Harlan; Philipp Stoessel; Brian J. Frost; Jack R. Norton; Susie Miller; Brian Bridgewater; Qiang Xu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2942 - 2952
• a: 10.0184 ± 0.0015 Å
• b: 7.1551 ± 0.001 Å
• c: 15.79 ± 0.002 Å
• α: 90°
• β: 108.326 ± 0.002°
• γ: 90°
• Cell volume: 1074.5 ± 0.3 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No