Information card for entry 4067336

Structure parameters

• Formula: C33 H37 Cr N2 O3 S
• Calculated formula: C33 H37 Cr N2 O3 S
• SMILES: CC1=CC(C)=[N](c2c(cccc2C)C)[Cr]2345([cH]6[cH]5[cH]4[cH]3[cH]26)(N1c1c(cccc1C)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Cyclopentadienyl Chromium β-Diketiminate Complexes: Initiators, Ligand Steric Effects, and Deactivation Processes in the Controlled Radical Polymerization of Vinyl Acetate
• Authors of publication: Champouret, Yohan; MacLeod, K. Cory; Baisch, Ulrich; Patrick, Brian O.; Smith, Kevin M.; Poli, Rinaldo
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 167
• a: 9.69 ± 0.0014 Å
• b: 25.615 ± 0.003 Å
• c: 11.553 ± 0.0014 Å
• α: 90°
• β: 90.744 ± 0.006°
• γ: 90°
• Cell volume: 2867.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No