Information card for entry 4330973

Structure parameters

• Formula: C96 H152 N2 O10 Zr2
• Calculated formula: C96 H152 N2 O10 Zr2
• SMILES: [N]123Cc4cc(cc(c4O[Zr]1(OC(C)(C)C)(OC(C)(C)C)(Oc1c(cc(cc1C2)C(C)(C)C)C(C)(C)C)[O](CC3)CC[O]1CC[N]23Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[Zr]13(Oc1c(C2)cc(cc1C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Coordination Chemistry of N,N,N',N'-Tetrakis(3,5-substituted benzyl-2-oxide)-2,2'-(ethylenedioxy)diethanamine Modified Group 4 Metal Alkoxides
• Authors of publication: Timothy J. Boyle; Daniel T. Yonemoto; Leigh Anna Steele; Joshua Farrell; Peter Renehan; Taylor Huhta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12023 - 12031
• a: 16.0838 ± 0.0013 Å
• b: 23.7108 ± 0.0013 Å
• c: 26.2422 ± 0.0015 Å
• α: 90°
• β: 101.242 ± 0.005°
• γ: 90°
• Cell volume: 9815.7 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No