Information card for entry 4084994

Structure parameters

• Formula: C12 H9 O7 Re
• Calculated formula: C12 H9 O7 Re
• SMILES: [Re]1234([c]5([cH]1[c]2([cH]3[cH]45)C(=O)OC)C(=O)OC)(C#[O])(C#[O])C#[O]
• Title of publication: Cyclopentadienyl Chemistry in Water: Synthesis and Properties of Bifunctionalized [(η5-C5H3{COOR}2)M(CO)3] (M = Re and99mTc) Complexes
• Authors of publication: Ursillo, Samer; Can, Daniel; N’Dongo, Harmel W. Peindy; Schmutz, Paul; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6945
• a: 19.9825 ± 0.0015 Å
• b: 5.9251 ± 0.0004 Å
• c: 21.5944 ± 0.0012 Å
• α: 90°
• β: 93.703 ± 0.006°
• γ: 90°
• Cell volume: 2551.4 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No