Information card for entry 1506331

Structure parameters

• Formula: C16 H15 Cl N7 Re S
• Calculated formula: C16 H15 Cl N7 Re S
• SMILES: [Re]12(SCc3[n]2cccc3)(Cl)(N=Nc2ncccc2)[NH]=Nc2[n]1cccc2
• 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: 14.7905 ± 0.0005 Å
• b: 14.7131 ± 0.0004 Å
• c: 8.4637 ± 0.0002 Å
• α: 90°
• β: 91.068 ± 0.001°
• γ: 90°
• Cell volume: 1841.5 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections: 0.1387
• Weighted residual factors for significantly intense reflections: 0.1295
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No