Information card for entry 1518944

Structure parameters

• Formula: C22 H34 Cl2 O4 Zr
• Calculated formula: C22 H34 Cl2 O4 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([cH]9[cH]1[cH]3[cH]5[c]79C(C)(C)C(OC)OC)[cH]1[cH]2[cH]4[cH]6[c]81C(C)(C)C(OC)OC
• Title of publication: Ether-Substituted Group 4 Metallocene Complexes: Cytostatic Effects and Applications in Ethylene Polymerization
• Authors of publication: Ceballos-Torres, Jesús; Prashar, Sanjiv; Fajardo, Mariano; Chicca, Andrea; Gertsch, Jürg; Pinar, Ana B.; Gómez-Ruiz, Santiago
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2522
• a: 25.577 ± 0.005 Å
• b: 6.6615 ± 0.0013 Å
• c: 14.001 ± 0.003 Å
• α: 90°
• β: 94.62 ± 0.004°
• γ: 90°
• Cell volume: 2377.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No