Information card for entry 1571676

Structure parameters

• Chemical name: Cr(OSi(tBu)3)2(XyNC)4
• Formula: C60 H90 Cr N4 O8 Si2
• Calculated formula: C60 H90 Cr N4 O8 Si2
• SMILES: C([Cr](C#[N]c1c(C)cccc1C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(C)cccc1C)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)#[N]c1c(C)cccc1C
• Title of publication: Influence of strong π-acceptor ligands on Cr-K-edge X-ray absorption spectral signatures and consequences for the interpretation of surface sites in the Phillips catalyst.
• Authors of publication: Kakiuchi, Yuya; Shapovalova, Svetlana; Protsenko, Bogdan; Guda, Sergey; Safonova, Olga V.; Guda, Alexander; Copéret, Christophe
• Journal of publication: Catalysis science & technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3682 - 3690
• a: 11.3465 ± 0.0002 Å
• b: 12.5357 ± 0.0002 Å
• c: 13.0549 ± 0.0002 Å
• α: 109.944 ± 0.002°
• β: 101.745 ± 0.001°
• γ: 105.832 ± 0.001°
• Cell volume: 1586.41 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No