Information card for entry 7709763

Structure parameters

• Formula: C22 H48 N4 O2 Zr
• Calculated formula: C22 H48 N4 O2 Zr
• SMILES: [Zr]12(OC3(C[N]1(C)C)CCCCC3)(OC1(C[N]2(C)C)CCCCC1)(N(C)C)N(C)C
• Title of publication: Formation of mononuclear N,O-chelate zirconium complexes by direct insertion of epoxide into tetrakis(dimethylamido)zirconium: highly promising approach for developing an ALD precursor of ZrO2 thin films
• Authors of publication: Jiang, Jianwei; Choi, Sohee; Oh, Jaehyun; Choi, Jihyun; Sun, Ho-Jung; Yoon, Sungho
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 15.9734 ± 0.0003 Å
• b: 9.572 ± 0.00019 Å
• c: 16.6128 ± 0.0003 Å
• α: 90°
• β: 91.5782 ± 0.0016°
• γ: 90°
• Cell volume: 2539.09 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No