Information card for entry 4347496

Structure parameters

• Formula: C185 H300 N9 Na3 O18 Zr3
• Calculated formula: C165 H252 N9 Na3 O18 Zr3
• SMILES: [Zr]12345([O]6[Na]([O]2c2c(C4(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)c1c6c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[N]5=N#[N][Zr]1245([N](=N#[N][Zr]6789([N](=N#[N]3)[Na]3([O]6c6c(C9(c9c(O7)c(cc(c9)C(C)(C)C)C(C)(C)C)c7c([O]83)c(cc(c7)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)([O]3CCCC3)[O]3CCCC3)[O]3CCCC3)[Na]3([O]1c1c(C5(c5c(O2)c(cc(c5)C(C)(C)C)C(C)(C)C)c2c([O]43)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1
• 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: 34.4443 ± 0.0009 Å
• b: 34.4443 ± 0.0009 Å
• c: 34.4443 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 40865.1 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2933
• Weighted residual factors for all reflections included in the refinement: 0.321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No