Information card for entry 4088943

Structure parameters

• Common name: LKR 879
• Formula: C12 H16 O4 Re2 S6
• Calculated formula: C12 H16 O4 Re2 S6
• SMILES: [Re]12([S]3[Re]45([S]2CC[S]1CC3)(SCC[S]4CCS5)C#[O])(C#[O])(C#[O])C#[O]
• 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: 11.612 ± 0.0005 Å
• b: 8.9891 ± 0.0004 Å
• c: 19.1466 ± 0.0009 Å
• α: 90°
• β: 106.025 ± 0.002°
• γ: 90°
• Cell volume: 1920.89 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No