Information card for entry 4126484

Structure parameters

• Formula: C18 H12 F3 N2 O10 Re S
• Calculated formula: C18 H12 F3 N2 O10 Re S
• SMILES: [Re]1(OS(=O)(=O)C(F)(F)F)([n]2ccc(cc2c2[n]1ccc(c2)C(=O)OC)C(=O)OC)(C#[O])(C#[O])C#[O]
• Title of publication: In Vitro Anticancer Activity and in Vivo Biodistribution of Rhenium(I) Tricarbonyl Aqua Complexes
• Authors of publication: Knopf, Kevin M.; Murphy, Brendan L.; MacMillan, Samantha N.; Baskin, Jeremy M.; Barr, Martin P.; Boros, Eszter; Wilson, Justin J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 9.3515 ± 0.0008 Å
• b: 9.5031 ± 0.0008 Å
• c: 13.1788 ± 0.0011 Å
• α: 74.264 ± 0.004°
• β: 89.405 ± 0.004°
• γ: 85.789 ± 0.004°
• Cell volume: 1124.18 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No