Information card for entry 1551247

Structure parameters

• Formula: C39 H62 Cl2 Hf N2 O4
• Calculated formula: C39 H62 Cl2 Hf N2 O4
• SMILES: [Hf]12(Cl)(Cl)(Oc3c(N4C=2N(CC4)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C)[O]1CCCC1.O(CC)CC
• Title of publication: Anionic hafnium species: an active catalytic intermediate for the coupling of epoxides with CO ₂ ?
• Authors of publication: Lalrempuia, Ralte; Underhaug, Jarl; Törnroos, Karl W.; Le Roux, Erwan
• Journal of publication: Chemical Communications
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 50
• Pages of publication: 7227 - 7230
• a: 16.5953 ± 0.0006 Å
• b: 14.0285 ± 0.0005 Å
• c: 17.4961 ± 0.0007 Å
• α: 90°
• β: 96.24 ± 0.001°
• γ: 90°
• Cell volume: 4049.1 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No