Information card for entry 4117351

Structure parameters

• Formula: C82 H102 N4 Ni2 O2
• Calculated formula: C82 H102 N4 Ni2 O2
• SMILES: c1(c(C(C)C)cccc1C(C)C)[N]1[Ni]([n]2ccccc2)(Oc2c(C=1)cc(cc2c1c(c(C)c(c2cc(cc3C=[N](c4c(cccc4C(C)C)C(C)C)[Ni](Oc23)([n]2ccccc2)C)C(C)(C)C)c(c1C)C)C)C(C)(C)C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Bimetallic Effects on Ethylene Polymerization in the Presence of Amines: Inhibition of the Deactivation by Lewis Bases
• Authors of publication: Madalyn R. Radlauer; Michael W. Day; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1478 - 1481
• a: 10.842 ± 0.0004 Å
• b: 22.6464 ± 0.0007 Å
• c: 14.5229 ± 0.0005 Å
• α: 90°
• β: 98.322 ± 0.002°
• γ: 90°
• Cell volume: 3528.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 3.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No