Information card for entry 7705233

Structure parameters

• Formula: C35 H39 F6 N4 O3 S Ta
• Calculated formula: C35 H39 F6 N4 O3 S Ta
• SMILES: [Ta]1(OC(c2ccccc2)(c2ccccc2)[C@@H](N1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccc1)(N(C)C)(N(C)C)N(C)C
• Title of publication: Catalytic intramolecular hydroamination of aminoallenes using titanium and tantalum complexes of sterically encumbered chiral sulfonamides.
• Authors of publication: Sha, Fanrui; Shimizu, Emily A.; Slocumb, Hannah S.; Towell, Sydney E.; Zhen, Yi; Porter, Hanna Z.; Takase, Michael K.; Johnson, Adam R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 35
• Pages of publication: 12418 - 12431
• a: 8.8756 ± 0.0013 Å
• b: 11.4888 ± 0.0011 Å
• c: 34.989 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3567.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No