Information card for entry 4104651

Structure parameters

• Formula: C63 H56 Al2 N2 O4 S2
• Calculated formula: C63 H53 Al2 N2 O4 S2
• SMILES: c1(ccccc1)S1(N2[C@H](C(=C([Al@]2(C)[O]=S(c2ccccc2)(N2[C@H](C(=C([Al@]2(C)[O]=1)c1ccccc1)c1ccccc1)c1ccccc1)=O)c1ccccc1)c1ccccc1)c1ccccc1)=O.c1(ccccc1)C.c1(ccccc1)S1(N2[C@@H](C(=C([Al@@]2(C)[O]=S(c2ccccc2)(N2[C@@H](C(=C([Al@@]2(C)[O]=1)c1ccccc1)c1ccccc1)c1ccccc1)=O)c1ccccc1)c1ccccc1)c1ccccc1)=O.c1(ccccc1)C
• Title of publication: Ni(0)-Catalyzed Formation of Azaaluminacyclopentenes via Azanickelacyclopentenes: A Unique Nickel/Aluminum Double Transmetalation Reaction
• Authors of publication: Masato Ohashi; Osamu Kishizaki; Haruo Ikeda; Sensuke Ogoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9160 - 9161
• a: 15.171 ± 0.002 Å
• b: 9.7939 ± 0.0014 Å
• c: 19.8 ± 0.003 Å
• α: 90°
• β: 107.199 ± 0.003°
• γ: 90°
• Cell volume: 2810.4 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No