Information card for entry 1567649

Structure parameters

• Common name: [Cr(Cp)(CH(SiMe3)2)Cl]2
• Chemical name: di[(bistrimethylsilyl)methyl)(cyclopentadienyl)chromium(chlorido)]
• Formula: C24 H48 Cl2 Cr2 Si4
• Calculated formula: C24 H48 Cl2 Cr2 Si4
• SMILES: C([Cr]12345([cH]6[cH]1[cH]3[cH]4[cH]26)[Cl][Cr]1234(C([Si](C)(C)C)[Si](C)(C)C)([cH]6[cH]1[cH]3[cH]4[cH]26)[Cl]5)([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Union carbide polymerization catalysts: from uncovering active site structures to designing molecularly-defined analogs
• Authors of publication: Trummer, David; Nobile, Anna Giorgia; Payard, Pierre-Adrien; Ashuiev, Anton; Kakiuchi, Yuya; Klose, Daniel; Jeschke, Gunnar; Copéret, Christophe
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 11091 - 11098
• a: 13.2426 ± 0.0005 Å
• b: 7.9314 ± 0.0003 Å
• c: 15.6465 ± 0.0005 Å
• α: 90°
• β: 101.402 ± 0.002°
• γ: 90°
• Cell volume: 1610.96 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 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: 0.0492
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No