Information card for entry 4347495

Structure parameters

• Formula: C132 H212 Na3 O17.5 P3 Zr2
• Calculated formula: C130 H204.38 Na3 O17 P3 Zr2
• SMILES: [Zr]12345([P]67[Zr]89%10%11([P]16[P]278)Oc1c(cc(cc1C1%11c2cc(cc(c2[O]%10[Na]([O]9c2c1cc(cc2C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1c2c(C5(c5c([O]4[Na]1([O]1CCCC1)[O]1CCCC1)c(cc(c5)C(C)(C)C)C(C)(C)C)c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• 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: 23.381 ± 0.005 Å
• b: 14.74 ± 0.003 Å
• c: 40.457 ± 0.009 Å
• α: 90°
• β: 94.695 ± 0.002°
• γ: 90°
• Cell volume: 13896 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No