Information card for entry 4306058

Structure parameters

• Formula: C72 H168 Cl8 Mn10 O62 Zr10
• Calculated formula: C72 H168 Cl8 Mn10 O62 Zr10
• SMILES: [O]123[Mn]456[Cl][Mn]789[O]%10%11[Zr]%12%13%141([O]1[Zr]%15%16%172([O]4(CCOC)[Mn]2(Cl)([O]5CCOC)[O](CC[O]%152)C)[O]2[Zr]453%15([O]3%12[Zr]%12%18%19%20([O]%21[Zr]%22%23%24%25%26[O]%27[Zr]%28%29%30%31([O]%13%12[Zr]%12%13%321([O]1%20[Mn]%20([Cl][Mn]%33([O]%19%22%28)([O]%30CCOC)[O]%24(CCOC)[Mn]%19(Cl)([O]%33CCOC)[O](CC[O]%25%19)C)([O]%32CCOC)[O](CC[O]%20[Zr]%19%2021([O]4%18[Mn](Cl)([O]%15CCOC)[O]%19CCOC)[O]%16%12[Mn]12(Cl)([O](CC[O]%201)C)[O](CC[O]%172)C)C)[O](CC[O]%29%13)C)[O]1%14[Mn](Cl)([O]%31CCOC)[O](CCOC)[Zr]2%11%271([O]%23([Mn]14(Cl)([O](CC[O]21)C)[O](CC[O]%264)C)[Zr]1%103%21([O](CC[O]51)C)[O]8CCOC)[O]9CC[O]7C)OCCOC)[O]6CCOC)OCCOC
• Title of publication: Unexpected Cyclopentadienyl/Alkoxo Ligand Exchange in Titano- and Zirconocene. New Opportunities
• Authors of publication: Piotr Sobota; Józef Utko; Łukasz John; Lucjan B. Jerzykiewicz; Anna Drág-Jarzábek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7939 - 7941
• a: 14.285 ± 0.004 Å
• b: 15.639 ± 0.005 Å
• c: 17.235 ± 0.006 Å
• α: 116.46 ± 0.03°
• β: 94.63 ± 0.02°
• γ: 100.02 ± 0.03°
• Cell volume: 3339 ± 2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.128
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No