Information card for entry 4107113

Structure parameters

• Formula: C38 H53 N2 Ni P
• Calculated formula: C38 H53 N2 Ni P
• SMILES: [Ni]1234([P](C5CCCCC5)(C5CCCCC5)C5CCCCC5)[NH]=C(N=C([CH]4=[C]3([C]2(=[CH2]1)C)C)c1ccccc1)c1ccccc1
• Title of publication: Nickel-Catalyzed Dehydrogenative [4 + 2] Cycloaddition of 1,3-Dienes with Nitriles
• Authors of publication: Masato Ohashi; Ippei Takeda; Masashi Ikawa; Sensuke Ogoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18018 - 18021
• a: 9.9407 ± 0.0019 Å
• b: 10.2407 ± 0.002 Å
• c: 18.024 ± 0.004 Å
• α: 84.081 ± 0.005°
• β: 75.579 ± 0.004°
• γ: 70.851 ± 0.005°
• Cell volume: 1678.2 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1654
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2104
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No