Information card for entry 7026416

Structure parameters

• Formula: C22 H20 Cl2 Co N6 O
• Calculated formula: C22 H20 Cl2 Co N6 O
• SMILES: [Co]12(Cl)(Cl)[n]3c(cccc3c3[n]2c2ccccc2[nH]3)c2[n]1c1ccccc1[nH]2.O=CN(C)C
• Title of publication: The effect of the central donor in bis(benzimidazole)-based cobalt catalysts for the selective cis-1,4-polymerisation of butadiene.
• Authors of publication: Cariou, Renan; Chirinos, Juan J.; Gibson, Vernon C.; Jacobsen, Grant; Tomov, Atanas K.; Britovsek, George J. P.; White, Andrew J. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 38
• Pages of publication: 9039 - 9045
• a: 14.625 ± 0.0002 Å
• b: 7.70335 ± 0.00012 Å
• c: 19.6751 ± 0.0003 Å
• α: 90°
• β: 102.347 ± 0.0016°
• γ: 90°
• Cell volume: 2165.36 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No