Information card for entry 1506332

Structure parameters

• Formula: C28 H26 Cl N16 O Re2 S2
• Calculated formula: C28 H26 Cl N16 O Re2 S2
• SMILES: [Re]12(Sc3[n]([Re]4(Cl)(O1)(N=Nc1[n]4cccc1)N=Nc1ncccc1)ccn3C)(Sc1n(ccn1)C)([n]1ccccc1N=N2)N=Nc1ncccc1
• Title of publication: N,N-Bis(2-mercaptoethyl)methylamine: A New Coligand for Tc-99m Labeling of Hydrazinonicotinamide Peptides
• Authors of publication: Banerjee, Sangeeta R.; Maresca, Kevin P.; Stephenson, Karin A.; Valliant, John F.; Babich, John W.; Graham, Wendy A.; Barzana, Marlene; Dong, Qing; Fischman, Alan J.; Zubieta, Jon
• Journal of publication: Bioconjugate Chemistry
• Year of publication: 2005
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 885
• a: 10.7229 ± 0.001 Å
• b: 15.3323 ± 0.0014 Å
• c: 20.6857 ± 0.0019 Å
• α: 90°
• β: 91.622 ± 0.002°
• γ: 90°
• Cell volume: 3399.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No