Information card for entry 1572839

Structure parameters

• Formula: C46 H41 O2 P2 Re S
• Calculated formula: C46 H41 O2 P2 Re S
• SMILES: [Re]12([S](C)C)([P](c3c(O1)cccc3)(c1ccccc1)c1ccccc1)([P](c1c(O2)cccc1)(c1ccccc1)c1ccccc1)#CCc1ccccc1
• Title of publication: Exploring efficient and air-stable d² Re(v) alkylidyne catalysts: toward room temperature alkyne metathesis.
• Authors of publication: Cui, Mingxu; Huang, Jie; Tsang, Long Yiu; Sung, Herman H. Y.; Williams, Ian D.; Jia, Guochen
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 18318 - 18326
• a: 11.0053 ± 0.0005 Å
• b: 11.439 ± 0.0004 Å
• c: 17.8263 ± 0.0006 Å
• α: 85.487 ± 0.003°
• β: 78.475 ± 0.003°
• γ: 62.411 ± 0.004°
• Cell volume: 1948.62 ± 0.15 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0166
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No