Information card for entry 1502625

Structure parameters

• Formula: C23.6 H23 Br0.2 F2.4 N7 O8.6 Re
• Calculated formula: C23.6 H23 Br0.2 F2.4 N7 O8.6 Re
• SMILES: [Re]12(C#[O])(C#[O])(C#[O])[n]3c(cn([C@@H]4[C@@H](CO)O[C@H](C4)N4C(=O)NC(=O)C(C)=C4)n3)C[NH]1Cc1cccc[n]21.C(C(F)(F)F)(=O)[O-]
• Title of publication: Charge dependent substrate activity of C3' and N3 functionalized, organometallic technetium and rhenium-labeled thymidine derivatives toward human thymidine kinase 1.
• Authors of publication: Struthers, Harriet; Viertl, David; Kosinski, Marek; Spingler, Bernhard; Buchegger, Franz; Schibli, Roger
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2010
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 622 - 634
• a: 8.00672 ± 0.00011 Å
• b: 15.303 ± 0.0003 Å
• c: 23.6473 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2897.43 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No