Information card for entry 4132976

Structure parameters

• Formula: C26.5 H38 N3 Ni O P
• Calculated formula: C26.5 H38 N3 Ni O P
• SMILES: [Ni]12([P](CC)(CC)CC)N(C(=O)N(C2)C2CCCCC2)c2cccc3ccc[n]1c23.c1ccc(cc1)C
• Title of publication: Understanding Ni(II)-Mediated C(sp³)-H Activation: Tertiary Ureas as Model Substrates.
• Authors of publication: Beattie, D. Dawson; Grunwald, Anna C.; Perse, Thibaut; Schafer, Laurel L.; Love, Jennifer A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 39
• Pages of publication: 12602 - 12610
• a: 10.7609 ± 0.0005 Å
• b: 16.9421 ± 0.0007 Å
• c: 28.0175 ± 0.0013 Å
• α: 90°
• β: 99.602 ± 0.001°
• γ: 90°
• Cell volume: 5036.4 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No