Information card for entry 4077964

Structure parameters

• Formula: C48 H60 F6 N3 O9 P Pt S2
• Calculated formula: C48 H60.858 F6 N3 O9.429 P Pt S2
• SMILES: [Pt]1([P]2([C@@H]([C@@]3(C(=O)OC)C([C@]([C@@H]2c2ccc(N(C)C)cc2)(C(=O)OC)C[N]1(C3)C)(O)O)c1ccc(N(C)C)cc1)C(C)(C)C)[C@H]1[C@H]2C[C@H](CC2)C1.S([O-])(=O)(=C(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Pt]1([P]2([C@@H]([C@@]3(C(=O)OC)C([C@]([C@@H]2c2ccc(N(C)C)cc2)(C(=O)OC)C[N]1(C3)C)=O)c1ccc(N(C)C)cc1)C(C)(C)C)[C@H]1[C@H]2C[C@H](CC2)C1.S([O-])(=O)(=C(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Pt]1([P]2([C@H]([C@]3(C(=O)OC)C([C@@]([C@H]2c2ccc(N(C)C)cc2)(C(=O)OC)C[N]1(C3)C)(O)O)c1ccc(N(C)C)cc1)C(C)(C)C)[C@@H]1[C@@H]2C[C@@H](CC2)C1.S([O-])(=O)(=C(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.[Pt]1([P]2([C@H]([C@]3(C(=O)OC)C([C@@]([C@H]2c2ccc(N(C)C)cc2)(C(=O)OC)C[N]1(C3)C)=O)c1ccc(N(C)C)cc1)C(C)(C)C)[C@@H]1[C@@H]2C[C@@H](CC2)C1.S([O-])(=O)(=C(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Coordination Chemistry of a Bicyclic 3-Aza-7-phosphabicyclo[3.3.1]nonan-9-one Ligand
• Authors of publication: Zayya, Almas I.; Spencer, John L.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2841
• a: 13.313 ± 0.0004 Å
• b: 14.9607 ± 0.0005 Å
• c: 16.1929 ± 0.0005 Å
• α: 91.528 ± 0.002°
• β: 97.27 ± 0.002°
• γ: 114.749 ± 0.002°
• Cell volume: 2894.02 ± 0.17 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No