Information card for entry 4060323

Structure parameters

• Formula: C34 H46 Co N3
• Calculated formula: C34 H46 Co N3
• SMILES: [Co]12(C)[n]3c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)cccc3C(=[N]2c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Investigations into the Mechanism of Activation and Initiation of Ethylene Polymerization by Bis(imino)pyridine Cobalt Catalysts: Synthesis, Structures, and Deuterium Labeling Studies
• Authors of publication: Humphries, Martin J.; Tellmann, Kilian P.; Gibson, Vernon C.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 9
• Pages of publication: 2039 - 2050
• a: 13.882 ± 0.002 Å
• b: 14.823 ± 0.002 Å
• c: 15.492 ± 0.006 Å
• α: 90°
• β: 90.92 ± 0.02°
• γ: 90°
• Cell volume: 3187.4 ± 1.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• 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: 0.0999
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No