Information card for entry 4089115

Structure parameters

• Formula: C63 H109 Hf2 N2 O8
• Calculated formula: C63 H109 Hf2 N2 O8
• SMILES: [Hf]123([O](C(C)C)[Hf]4(Oc5c(cc(cc5C(C)(C)C)C(C)(C)C)C=[N]4c4ccccc4[N]1=Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)(OC(C)C)(OC(C)C)[O]2C(C)C)(OC(C)C)OC(C)C.CCCCCC.CCCCCC
• Title of publication: Zirconium vs Aluminum Salalen Initiators for the Production of Biopolymers
• Authors of publication: Kirk, Sarah M.; Kociok-Köhn, Gabriele; Jones, Matthew D.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3837
• a: 15.0674 ± 0.0003 Å
• b: 15.3066 ± 0.0003 Å
• c: 16.2254 ± 0.0004 Å
• α: 89.944 ± 0.002°
• β: 65.437 ± 0.002°
• γ: 87.572 ± 0.002°
• Cell volume: 3399.81 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No