Information card for entry 7105148

Structure parameters

• Common name: {PhB(Cp)(OxMe2)2}Zr(NMe2)2THF
• Formula: C29 H45 B N4 O3 Zr
• Calculated formula: C29 H45 B N4 O3 Zr
• SMILES: [Zr]12345([c]6([B](C7=NC(C)(C)CO7)(C7=[N]5C(C)(C)CO7)c5ccccc5)[cH]1[cH]2[cH]3[cH]46)(N(C)C)(N(C)C)[O]1CCCC1
• Title of publication: A zwitterionic zirconium complex that catalyzes hydroamination of aminoalkenes at room temperature.
• Authors of publication: Manna, Kuntal; Ellern, Arkady; Sadow, Aaron D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 339 - 341
• a: 12.7494 ± 0.0005 Å
• b: 17.2023 ± 0.0007 Å
• c: 13.5397 ± 0.0005 Å
• α: 90°
• β: 93.952 ± 0.001°
• γ: 90°
• Cell volume: 2962.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No