Information card for entry 4064527

Structure parameters

• Formula: C30 H45 F3 N Ni O3 P S
• Calculated formula: C30 H45 F3 N Ni O3 P S
• SMILES: [Ni]1(N=C2C(C1)(Cc1c2cccc1)C)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[O]=S(O)(=O)C(F)(F)F
• Title of publication: Intramolecular Oxidative Cyclization of Alkenes and Nitriles with Nickel(0)
• Authors of publication: Ohashi, Masato; Ikawa, Masashi; Ogoshi, Sensuke
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2765
• a: 9.1579 ± 0.0008 Å
• b: 22.3334 ± 0.0017 Å
• c: 15.0975 ± 0.0014 Å
• α: 90°
• β: 93.729 ± 0.003°
• γ: 90°
• Cell volume: 3081.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1582
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.307
• Weighted residual factors for all reflections included in the refinement: 0.3437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No