Information card for entry 1551246

Structure parameters

• Formula: C75 H90 Cl3 Hf N3 O4 P2
• Calculated formula: C75 H90 Cl3 Hf N3 O4 P2
• SMILES: [Hf]12(Cl)(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.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• 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: 15.031 ± 0.0012 Å
• b: 15.1732 ± 0.0012 Å
• c: 20.3432 ± 0.0017 Å
• α: 109.719 ± 0.001°
• β: 93.383 ± 0.001°
• γ: 116.05 ± 0.001°
• Cell volume: 3804.3 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No