Information card for entry 7117139

Structure parameters

• Formula: C44 H71 B2 F8 N4 Ni O6.5
• Calculated formula: C44 H41 B2 F8 N4 Ni O6.5
• SMILES: [Ni]123([OH2])([O]=C(Nc4c(cccc4C(C)C)C(C)C)[C@H]4N(=[O]1)([C@@H]1[C@H](C4)CCC1)CCCN1(=[O]3)[C@H]3CCC[C@H]3C[C@H]1C(=[O]2)Nc1c(cccc1C(C)C)C(C)C)[OH]C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: Reversal of enantioselective Friedel-Crafts C3-alkylation of pyrrole by slightly tuning the amide units of N,N'-dioxide ligands
• Authors of publication: Yulong Zhang; Na Yang; Xiaohua Liu; Jing Guo; Xiying Zhang; Lili Lin; Changwei Hu; Xiaoming Feng
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8432
• a: 16.4359 ± 0.0008 Å
• b: 15.6364 ± 0.0007 Å
• c: 19.2398 ± 0.0014 Å
• α: 90°
• β: 92.863 ± 0.006°
• γ: 90°
• Cell volume: 4938.4 ± 0.5 ų
• Cell temperature: 143.15 K
• Ambient diffraction temperature: 143.15 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.186
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2645
• Weighted residual factors for all reflections included in the refinement: 0.3131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No