Information card for entry 1567650

Structure parameters

• Common name: [Cr(tttCp)(Indenyl)]
• Chemical name: (1,2,4-tri(tertbutyl)cyclopentadienyl)(indenyl)chromium(II)
• Formula: C26 H36 Cr
• Calculated formula: C26 H36 Cr
• SMILES: [Cr]12345678([cH]9[c]3([c]1([cH]2[c]49C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]12cccc[c]51[cH]7[cH]8[cH]62
• 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: 9.3657 ± 0.0005 Å
• b: 16.7589 ± 0.0009 Å
• c: 14.5402 ± 0.0009 Å
• α: 90°
• β: 105.649 ± 0.003°
• γ: 90°
• Cell volume: 2197.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No