Information card for entry 7041488

Structure parameters

• Formula: C40 H52 Cl3 Co2 N4 O
• Calculated formula: C40 H52 Cl3 Co2 N4 O
• SMILES: CC1c2ccc3c4[n]2[Co]([N]=1c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)(Cl)[Cl][Co]1([n]4c(cc3)C(C)=[N]1c1c(cccc1C(C)C)C(C)C)Cl
• 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: 15.3397 ± 0.0004 Å
• b: 16.7127 ± 0.0008 Å
• c: 17.281 ± 0.0006 Å
• α: 90°
• β: 112.992 ± 0.002°
• γ: 90°
• Cell volume: 4078.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0845
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No