Information card for entry 4300249

Structure parameters

• Formula: C15 H16 N O2 Re S2
• Calculated formula: C15 H16 N O2 Re S2
• SMILES: [Re]1(SCc2ccccc2S1)(=O)([n]1ccc(cc1)C(=O)C)C
• Title of publication: Kinetics and Mechanism of the Monomerization of a Re(V) Dithiolato Dimer with Monodentate Ligands. Electronic and Steric Effects
• Authors of publication: Gábor Lente; Ilia A. Guzei; James H. Espenson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1311 - 1319
• a: 16.8291 ± 0.0009 Å
• b: 7.4348 ± 0.0004 Å
• c: 12.9117 ± 0.0007 Å
• α: 90°
• β: 98.71 ± 0.001°
• γ: 90°
• Cell volume: 1596.89 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0281
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No