Information card for entry 7041490

Structure parameters

• Formula: C42 H50 Co2 N4
• Calculated formula: C42 H50 Co2 N4
• SMILES: CC1c2ccc3c4[n]2[Co]2567([CH]8=[CH]2[CH]25[CH]5=[CH]9[CH]68[Co]67259[n]4c(cc3)C(C)=[N]6c2c(cccc2C(C)C)C(C)C)[N]=1c1c(cccc1C(C)C)C(C)C
• Title of publication: Dinuclear oxidative addition reactions using an isostructural series of Ni2, Co2, and Fe2 complexes.
• Authors of publication: Behlen, Michael J.; Zhou, You-Yun; Steiman, Talia J.; Pal, Sudipta; Hartline, Douglas R.; Zeller, Matthias; Uyeda, Christopher
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5493 - 5497
• a: 37.5514 ± 0.0011 Å
• b: 37.5514 ± 0.0011 Å
• c: 14.5525 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17771.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No