Information card for entry 4323673

Structure parameters

• Chemical name: 2-(2-thienyl)pyridine)-tetracarbonyl-rhenium(I)
• Formula: C13 H6 N O4 Re S
• Calculated formula: C13 H6 N O4 Re S
• SMILES: [Re]1([n]2c(cccc2)c2sccc12)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Crystal Structure, High-Resolution Optical Spectroscopy, and Extended Hückel Calculations for [Re(CO)4(thpy)] (thpy-= 2-(2-Thienyl)pyridinate). Comparison with Related Cyclometalated Complexes
• Authors of publication: Frederik W. M. Vanhelmont; Hans U. Güdel
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 5512 - 5517
• a: 10.64 ± 0.07 Å
• b: 11.7 ± 0.13 Å
• c: 12.23 ± 0.06 Å
• α: 90°
• β: 110.33 ± 0.04°
• γ: 90°
• Cell volume: 1428 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.0534
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No