Information card for entry 7121194

Structure parameters

• Formula: C44 H62 Cl N2 P2 Zr
• Calculated formula: C44 H62 Cl N2 P2 Zr
• SMILES: [Zr]12(Cl)([P](c3c(N1c1c(cc(cc1C)C)C)ccc(c3)C)(C(C)C)C(C)C)[P](c1c(N2c2c(cc(cc2C)C)C)ccc(c1)C)(C(C)C)C(C)C
• Title of publication: Arrested disproportionation in trivalent, mononuclear, and non-metallocene complexes of Zr(iii) and Hf(iii).
• Authors of publication: Grant, Lauren N.; Miehlich, Matthias E.; Meyer, Karsten; Mindiola, Daniel J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 2052 - 2055
• a: 17.7014 ± 0.0006 Å
• b: 13.7831 ± 0.0005 Å
• c: 17.8222 ± 0.0007 Å
• α: 90°
• β: 99.961 ± 0.001°
• γ: 90°
• Cell volume: 4282.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No