Information card for entry 4067161

Structure parameters

• Formula: C40 H59 Al F3 Ni O4 P S
• Calculated formula: C40 H59 Al F3 Ni O4 P S
• SMILES: [Ni]12([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)[O]([Al]([O]=S(O1)(=O)C(F)(F)F)(C)C)C(C(=C2c1ccccc1)c1ccccc1)C(C)(C)C
• 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: 11.2264 ± 0.0006 Å
• b: 19.1638 ± 0.0011 Å
• c: 20.1715 ± 0.0011 Å
• α: 90°
• β: 90.104 ± 0.0015°
• γ: 90°
• Cell volume: 4339.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• 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: 0.1378
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No