Information card for entry 4305391

Structure parameters

• Formula: C11 H16 Br O3 Re S2
• Calculated formula: C11 H16 Br O3 Re S2
• SMILES: Br[Re](C#[O])(C#[O])(C#[O])([S]1CCCC1)[S]1CCCC1
• Title of publication: Reactions of the Re(CO)3(H2O)3+ Synthon with Monodentate Ligands under Aqueous Conditions
• Authors of publication: Brenton R. Franklin; Richard S. Herrick; Christopher J. Ziegler; Natalie Barone; Laura R. Condon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5902 - 5909
• a: 13.307 ± 0.005 Å
• b: 9.063 ± 0.003 Å
• c: 12.777 ± 0.004 Å
• α: 90°
• β: 97.217 ± 0.006°
• γ: 90°
• Cell volume: 1528.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No