Information card for entry 4347493

Structure parameters

• Formula: C112 H169 Na3 O12 Zr2
• Calculated formula: C112 H169 Na3 O12 Zr2
• SMILES: [Zr]12345(Oc6c(cc(cc6C65c5c([O]1[Na]1([O]2c2c6cc(cc2C(C)(C)C)C(C)(C)C)[O](C)CC[O]1C)c(cc(c5)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[H][Zr]125([O](c6c(C75c5c([O]1[Na]1([O]2c2c7cc(cc2C(C)(C)C)C(C)(C)C)[O](C)CC[O]1C)c(cc(c5)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)[Na]1[O](C)CC[O]1C)([H]3)[H]4.Cc1ccccc1.Cc1ccccc1
• Title of publication: Zirconium Hydride Complex Supported by a Tetradentate Carbon-Centered Tripodal Tris(aryloxide) Ligand: Synthesis, Structure, and Reactivity.
• Authors of publication: Nakanishi, Yusuke; Ishida, Yutaka; Kawaguchi, Hiroyuki
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 3967 - 3973
• a: 20.449 ± 0.002 Å
• b: 32.406 ± 0.003 Å
• c: 17.828 ± 0.002 Å
• α: 90°
• β: 112.518 ± 0.001°
• γ: 90°
• Cell volume: 10913.4 ± 1.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No