Information card for entry 1508505

Structure parameters

• Formula: C13 H12 F3 N2 O5 Re S
• Calculated formula: C13 H12 F3 N2 O5 Re S
• SMILES: [Re]12([S](Cc3[n]1cccc3)CC[NH2]2)(C#[O])(C#[O])C#[O].FC(F)(F)C(=O)[O-]
• Title of publication: Novel, cysteine-modified chelation strategy for the incorporation of [M(I)(CO)(3)](+) (M = Re, (99m)Tc) in an α-MSH peptide.
• Authors of publication: Jiang, Han; Kasten, Benjamin B.; Liu, Hongguang; Qi, Shibo; Liu, Yang; Tian, Mei; Barnes, Charles L.; Zhang, Hong; Cheng, Zhen; Benny, Paul D.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2012
• Journal volume: 23
• Journal issue: 11
• Pages of publication: 2300 - 2312
• a: 8.4168 ± 0.0009 Å
• b: 18.993 ± 0.002 Å
• c: 11.476 ± 0.0012 Å
• α: 90°
• β: 110.188 ± 0.001°
• γ: 90°
• Cell volume: 1721.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No