Information card for entry 4107378

Structure parameters

• Formula: C9 H5 O5 Re
• Calculated formula: C9 H5 O5 Re
• SMILES: [Re]1234([cH]5[cH]3[cH]2[cH]1[c]45C(=O)O)(C#[O])(C#[O])C#[O]
• Title of publication: Metal-Mediated Retro Diels-Alder of Dicyclopentadiene Derivatives: A Convenient Synthesis of [(Cp-R)M(CO)3] (M = 99mTc, Re) Complexes
• Authors of publication: Liu, Yu; Spingler, Bernhard; Schmutz, Paul; Alberto, Roger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 5
• Pages of publication: 1554 - 1555
• a: 6.9074 ± 0.0014 Å
• b: 7.8604 ± 0.0011 Å
• c: 9.561 ± 0.0018 Å
• α: 81.332 ± 0.014°
• β: 84.602 ± 0.016°
• γ: 72.896 ± 0.016°
• Cell volume: 489.81 ± 0.16 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No