Information card for entry 4088939

Structure parameters

• Common name: LKR-678
• Formula: C10 H13 O Re S3
• Calculated formula: C10 H13 O Re S3
• SMILES: [Re]12(SCC[S]1CCS2)(=O)c1ccccc1
• Title of publication: Effect of the Ancillary Ligand on the Mechanism for CO Migratory Insertion in High-Valent Oxorhenium Complexes
• Authors of publication: Robbins, Leanna K.; Lilly, Cassandra P.; Sommer, Roger D.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3530
• a: 8.2013 ± 0.0003 Å
• b: 15.5245 ± 0.0005 Å
• c: 9.8861 ± 0.0003 Å
• α: 90°
• β: 101.121 ± 0.002°
• γ: 90°
• Cell volume: 1235.07 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No