Information card for entry 4104768

Structure parameters

• Formula: C60 H90 Ni2 O2 P2
• Calculated formula: C60 H90 Ni2 O2 P2
• SMILES: [C]123=[CH]4[C@@H](C)[C@@H](C[Ni]24(O[C]24=[CH]5[C@H](C)[C@H](C[Ni]45(O3)[P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)c3c2cccc3)[P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c2c1cccc2
• Title of publication: Nickel-Catalyzed Direct Conjugate Addition of Simple Alkenes to Enones
• Authors of publication: Sensuke Ogoshi; Toshifumi Haba; Masato Ohashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10350 - 10351
• a: 10.2869 ± 0.0002 Å
• b: 18.8067 ± 0.0002 Å
• c: 14.3938 ± 0.0006 Å
• α: 90°
• β: 93.17 ± 0.003°
• γ: 90°
• Cell volume: 2780.4 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No