Information card for entry 7715713

Structure parameters

• Formula: C20 H17 N2 O5 Re S
• Calculated formula: C20 H17 N2 O5 Re S
• SMILES: [Re]1(SC(CC(=O)OC)C)([n]2cccc3c2c2[n]1cccc2cc3)(C#[O])(C#[O])C#[O]
• Title of publication: Neutral rhenium(I) tricarbonyl complexes with sulfur-donor ligands: anti-proliferative activity and cellular localization.
• Authors of publication: Levina, Aviva; Wardhani, Kartika; Stephens, Liam J.; Werrett, Melissa V.; Caporale, Chiara; Dallerba, Elena; Blair, Victoria L.; Massi, Massimiliano; Lay, Peter A.; Andrews, Philip C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 7866 - 7879
• a: 6.386 ± 0.0001 Å
• b: 20.3549 ± 0.0002 Å
• c: 15.3475 ± 0.0002 Å
• α: 90°
• β: 100.417 ± 0.001°
• γ: 90°
• Cell volume: 1962.08 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No