Information card for entry 1506333

Structure parameters

• Formula: C12.5 H14 Cl4 N6 O5 Re
• Calculated formula: C12.5 H14 Cl4 N6 O5 Re
• SMILES: [Re]1(Cl)(Cl)(Cl)([n]2c(N=[NH]1)ccc(c2)C(=O)O)[N]#N=c1[nH]cc(cc1)C(=O)O.Cl.CO.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: 14.024 ± 0.0008 Å
• b: 13.1938 ± 0.0008 Å
• c: 13.2801 ± 0.0008 Å
• α: 90°
• β: 112.906 ± 0.001°
• γ: 90°
• Cell volume: 2263.5 ± 0.2 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 6
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No