Information card for entry 7028199

Structure parameters

• Formula: C20 H23 F4 N2 O7 Re S2
• Calculated formula: C20 H23 F4 N2 O7 Re S2
• SMILES: [Re]123([S](CCS1)CC(=O)N3CC(=O)N2CCCC(=O)Oc1c(F)c(F)cc(F)c1F)=O.O=C(OCC)C
• Title of publication: Structural characterisation and bioconjugation of an active ester containing oxorhenium(V) complex incorporating a thioether donor
• Authors of publication: Glaser, Matthias; Howard, Mark J.; Howland, Kevin; Powell, Annie K.; Rae, Michael T.; Wocadlo, Sigrid; Williamson, Richard A.; Blower, Philip J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 18
• Pages of publication: 3087
• a: 14.093 ± 0.002 Å
• b: 11.506 ± 0.002 Å
• c: 17.288 ± 0.003 Å
• α: 90°
• β: 112.39 ± 0.01°
• γ: 90°
• Cell volume: 2592 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.0883
• Goodness-of-fit parameter for all reflections: 0.971
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No