Information card for entry 1513905

Structure parameters

• Formula: C22 H18 N3 O8 Re
• Calculated formula: C20 H14 N3 O7 Re
• SMILES: [Re]12([n]3cc(ccc3C[N]1(Cc1[n]2cc(cc1)C(=O)[O-])CC#C)C(=O)O)(C#[O])(C#[O])C#[O]
• Title of publication: Clickable, Hydrophilic Ligand for fac-[M(I)(CO)3](+) (M = Re/(99m)Tc) Applied in an S-Functionalized α-MSH Peptide.
• Authors of publication: Kasten, Benjamin B.; Ma, Xiaowei; Liu, Hongguang; Hayes, Thomas R.; Barnes, Charles L.; Qi, Shibo; Cheng, Kai; Bottorff, Shalina C.; Slocumb, Winston S.; Wang, Jing; Cheng, Zhen; Benny, Paul D.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2014
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 579 - 592
• a: 8.3712 ± 0.0011 Å
• b: 14.8036 ± 0.0019 Å
• c: 18.193 ± 0.002 Å
• α: 90°
• β: 90.475 ± 0.002°
• γ: 90°
• Cell volume: 2254.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0244
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No