Information card for entry 4310232

Structure parameters

• Formula: C31 H60 N5 O6 Re S4
• Calculated formula: C31 H60 N5 O6 Re S4
• SMILES: [Re]123(S[C@H]([C@H](S1)C(=O)NCCC[NH2+]CCCNC(=O)[C@H](S2)[C@H](S3)C(=O)N(CC(C)C)CC(C)C)C(=O)N(CC(C)C)CC(C)C)=O.CO
• Title of publication: Novel Rhenium Chelate System Derived from Dimercaptosuccinic Acid for the Selective Labeling of Biomolecules
• Authors of publication: Tobias K. Heinrich; Werner Kraus; Hans-Jürgen Pietzsch; Sepp Seifert; Christoph Smuda; Hartmut Spies
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9930 - 9937
• a: 10.576 ± 0.006 Å
• b: 12.616 ± 0.007 Å
• c: 16.991 ± 0.009 Å
• α: 98.539 ± 0.011°
• β: 97.841 ± 0.011°
• γ: 108.967 ± 0.01°
• Cell volume: 2078 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No