Information card for entry 4313084

Structure parameters

• Chemical name: Re(I)(carboxybenzylcyclopentadienyl)(CO)3
• Formula: C16 H11 O4 Re
• Calculated formula: C16 H11 O4 Re
• SMILES: [Re]1234([cH]5[cH]1[cH]2[cH]3[c]45C(=O)Cc1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Aqueous Synthesis of Derivatized Cyclopentadienyl Complexes of Technetium and Rhenium Directed toward Radiopharmaceutical Application
• Authors of publication: Jonathan Bernard; Kirstin Ortner; Bernhard Spingler; H.-J. Pietzsch; Roger Alberto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1014 - 1022
• a: 16.0665 ± 0.0009 Å
• b: 7.6797 ± 0.0004 Å
• c: 12.3656 ± 0.0011 Å
• α: 90°
• β: 107.172 ± 0.008°
• γ: 90°
• Cell volume: 1457.73 ± 0.18 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No