Information card for entry 4347494

Structure parameters

• Formula: C122 H191 Na3 O19 Zr2
• Calculated formula: C122 H187.96 Na3 O19 Zr2
• SMILES: [Zr]1234567[O]8[Na]9([O]%102[Na]([O]1c1c(cc(cc1C3(c1c%10c(cc(c1)C(C)(C)C)C(C)(C)C)c1c8c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]5=C[O]6[Zr]1235(Oc6c(C83c3c([O]2[Na]([O]1c1c8cc(cc1C(C)(C)C)C(C)(C)C)([O]5C=[O]7)([O]1CCCC1)[O]1CCCC1)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)[O]=C[O]49)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.CCCCC
• 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: 15.356 ± 0.003 Å
• b: 19.003 ± 0.004 Å
• c: 21.354 ± 0.004 Å
• α: 90°
• β: 90.029 ± 0.004°
• γ: 90°
• Cell volume: 6231 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No