Information card for entry 4077822

Structure parameters

• Formula: C45 H60 Li2 N4 P2
• Calculated formula: C45 H60 Li2 N4 P2
• SMILES: [Li]123[P@](C)(c4ccccc4C[N]1(C)C)c1ccccc1[C@H]([Li]1[P@](C)(c4ccccc4C[N]1(C)C)c1ccccc1[C@H]3[N]2(C)C)N(C)C.c1ccccc1C.[Li]123[P@@](C)(c4ccccc4C[N]1(C)C)c1ccccc1[C@@H]([Li]1[P@@](C)(c4ccccc4C[N]1(C)C)c1ccccc1[C@@H]3[N]2(C)C)N(C)C.c1ccccc1C
• Title of publication: Regioselective Metalation of a Tertiary Phosphine. Solution and Solid-State Structures of an Unusual Aminobenzyllithium Complex
• Authors of publication: Clegg, William; Izod, Keith; McFarlane, William; O'Shaughnessy, Paul
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 3950
• a: 9.7384 ± 0.0006 Å
• b: 13.1535 ± 0.0008 Å
• c: 19.0431 ± 0.0012 Å
• α: 70.298 ± 0.002°
• β: 81.523 ± 0.002°
• γ: 68.833 ± 0.002°
• Cell volume: 2140.7 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No