Information card for entry 4121939

Structure parameters

• Formula: C13 H12 N O6 Re
• Calculated formula: C13 H12 N O6 Re
• SMILES: [Re]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45C(=O)NCC(=O)OCC
• 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: 9.9948 ± 0.0011 Å
• b: 11.9574 ± 0.0012 Å
• c: 12.8209 ± 0.0013 Å
• α: 98.31 ± 0.012°
• β: 99.288 ± 0.012°
• γ: 103.772 ± 0.012°
• Cell volume: 1441.7 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4107379
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No