Information card for entry 4302925

Structure parameters

• Formula: C39 H66 B N6 O3 Y
• Calculated formula: C39 H66 B N6 O3 Y
• SMILES: [Y]12([N]3=C([B](C4=[N]1C(CO4)(C)C)(C1=[N]2C(CO1)(C)C)c1ccccc1)OCC3(C)C)(NC(C)(C)C)(NC(C)(C)C)[NH2]C(C)(C)C.c1ccccc1
• Title of publication: Ligand Exchange Reactions and Hydroamination with Tris(oxazolinyl)borato Yttrium Compounds
• Authors of publication: Andrew V. Pawlikowski; Arkady Ellern; Aaron D. Sadow
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8020 - 8029
• a: 10.963 ± 0.002 Å
• b: 14.477 ± 0.003 Å
• c: 14.822 ± 0.003 Å
• α: 90.263 ± 0.004°
• β: 105.385 ± 0.004°
• γ: 108.627 ± 0.003°
• Cell volume: 2139 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No