Information card for entry 1506328

Structure parameters

• Formula: C15 H20 N7 Re S2
• Calculated formula: C15 H20 N7 Re S2
• SMILES: [Re]123(SCC[N]3(CCS1)C)(N=Nc1ncccc1)[NH]=Nc1[n]2cccc1
• 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: 8.0008 ± 0.0003 Å
• b: 20.5058 ± 0.0005 Å
• c: 11.6366 ± 0.0004 Å
• α: 90°
• β: 90.958 ± 0.002°
• γ: 90°
• Cell volume: 1908.87 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections: 0.1368
• Weighted residual factors for significantly intense reflections: 0.1173
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No