Information card for entry 1506330

Structure parameters

• Formula: C14 H18 Cl N6 Re S3
• Calculated formula: C14 H18 Cl N6 Re S3
• SMILES: [Re]123(SCC[S]1CCS2)(N=Nc1[nH+]cccc1)[NH]=Nc1[n]3cccc1.[Cl-]
• 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: 8.1062 ± 0.0002 Å
• b: 14.6072 ± 0.0002 Å
• c: 17.0107 ± 0.0003 Å
• α: 82.086 ± 0.001°
• β: 82.556 ± 0.001°
• γ: 83.238 ± 0.001°
• Cell volume: 1967.96 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.1085
• Goodness-of-fit parameter for all reflections: 1.158
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No