Information card for entry 1506334

Structure parameters

• Formula: C24 H21 N8 O4 Re S2
• Calculated formula: C24 H21 N8 O4 Re S2
• SMILES: [Re]12(Sc3[n]2cccc3)(Sc2ncccc2)([n]2c(N=[NH]1)ccc(c2)C(=O)OC)N=Nc1ncc(cc1)C(=O)OC
• 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: 9.3544 ± 0.0009 Å
• b: 9.7712 ± 0.0009 Å
• c: 15.1811 ± 0.0014 Å
• α: 104.631 ± 0.001°
• β: 100.939 ± 0.001°
• γ: 99.008 ± 0.001°
• Cell volume: 1287.3 ± 0.2 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: 0.05
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No