Information card for entry 7711560

Structure parameters

• Formula: C44 H78 Li2 O4 P4
• Calculated formula: C44 H78 Li2 O4 P4
• SMILES: c12c3cccc1[O](P(C(C)(C)C)C(C)(C)C)[Li]1c4c(cccc4O[P]1(C(C)(C)C)C(C)(C)C)[O](P(C(C)(C)C)C(C)(C)C)[Li]2[P](C(C)(C)C)(C(C)(C)C)O3
• Title of publication: Synthesis and reactivity of titanium ‘POCOP’ pincer complexes
• Authors of publication: Webster, Leah; Krämer, Tobias; Chadwick, F. Mark
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 21.951 ± 0.0007 Å
• b: 14.8413 ± 0.0005 Å
• c: 15.1618 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4939.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.1615
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9939
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No