Information card for entry 4126485

Structure parameters

• Formula: C18 H14 F3 N2 O7 Re S
• Calculated formula: C18 H14 F3 N2 O7 Re S
• SMILES: [Re]1([OH2])([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• 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: 8.7357 ± 0.0005 Å
• b: 11.469 ± 0.0007 Å
• c: 12.1592 ± 0.0007 Å
• α: 64.877 ± 0.003°
• β: 88.601 ± 0.002°
• γ: 75.881 ± 0.002°
• Cell volume: 1065.31 ± 0.11 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: 0.0308
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No