Information card for entry 1551245

Structure parameters

• Formula: C38 H59 Cl Hf N2 O4
• Calculated formula: C38 H59 Cl Hf N2 O4
• SMILES: C12N3CCN2c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O[Hf]=1(Cl)(Oc1c3cc(cc1C(C)(C)C)C(C)(C)C)(OC(C)C)[O]1CCCC1
• 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: 15.7324 ± 0.0016 Å
• b: 13.8338 ± 0.0014 Å
• c: 19.0436 ± 0.0019 Å
• α: 90°
• β: 110.691 ± 0.001°
• γ: 90°
• Cell volume: 3877.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No