Information card for entry 4321404

Structure parameters

• Formula: C13 H12 N O Re S3
• Calculated formula: C13 H12 N O Re S3
• SMILES: [Re]12(=O)([n]3c(CS1)cccc3CS2)Sc1ccccc1
• Title of publication: Glutathione Interaction with SNS/S Mixed-Ligand Complexes of Oxorhenium(V): Kinetic Aspects and Characterization of the Products
• Authors of publication: Berthold Nock; Theodosia Maina; Achilleas Tsortos; Maria Pelecanou; Catherine P. Raptopoulou; Minas Papadopoulos; Hans-Jürgen Pietzsch; Chariklia I. Stassinopoulou; Aris Terzis; Hartmut Spies; Georgios Nounesis; Efstratios Chiotellis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4433 - 4441
• a: 12.5 ± 0.02 Å
• b: 22.63 ± 0.04 Å
• c: 10.49 ± 0.02 Å
• α: 90°
• β: 101.37 ± 0.04°
• γ: 90°
• Cell volume: 2909 ± 9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections: 0.1648
• Weighted residual factors for significantly intense reflections: 0.1421
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No