Information card for entry 1506329

Structure parameters

• Formula: C18.5 H15.5 Cl2 N7 O Re S2
• Calculated formula: C18.5 H15.5 Cl2 N7 O Re S2
• SMILES: [Re]123(SCc4[n]3c(ccc4)CS1)([NH]=Nc1ncccc1)N=Nc1[n]2cccc1.ClCCl.OC.O
• 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: 8.1375 ± 0.0001 Å
• b: 15.0204 ± 0.0001 Å
• c: 19.429 Å
• α: 90°
• β: 95.29 ± 0.001°
• γ: 90°
• Cell volume: 2364.66 ± 0.03 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.1163
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No