Information card for entry 4067162

Structure parameters

• Formula: C46 H78 Al F3 Ni O4 P2 S
• Calculated formula: C46 H78 Al F3 Ni O4 P2 S
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[O]([Al](OS(=O)(=O)C(F)(F)F)(C)C)[C@H]1c1ccccc1
• Title of publication: Nickel(0)-Catalyzed Formation of Oxaaluminacyclopentenes via an Oxanickelacyclopentene Key Intermediate: Me2AlOTf-Assisted Oxidative Cyclization of an Aldehyde and an Alkyne with Nickel(0)
• Authors of publication: Ohashi, Masato; Saijo, Hiroki; Arai, Tomoya; Ogoshi, Sensuke
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6534
• a: 10.81 ± 0.0011 Å
• b: 18.5525 ± 0.0013 Å
• c: 13.4115 ± 0.0012 Å
• α: 90°
• β: 114.532 ± 0.003°
• γ: 90°
• Cell volume: 2446.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.1295
• Weighted residual factors for significantly intense reflections: 0.3428
• Weighted residual factors for all reflections included in the refinement: 0.347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No