Information card for entry 4347598

Structure parameters

• Formula: C47 H34 Cl2 Co N2 O2
• Calculated formula: C47 H34 Cl2 Co N2 O2
• SMILES: [Co]12(Oc3c(C=[N]2c2c(c4ccccc4)cccc2)c2ccccc2cc3)Oc2ccc3c(c2C=[N]1c1c(c2ccccc2)cccc1)cccc3.C(Cl)Cl
• Title of publication: Cobalt(II)-Based Single-Ion Magnets with Distorted Pseudotetrahedral [N2O2] Coordination: Experimental and Theoretical Investigations.
• Authors of publication: Ziegenbalg, Sven; Hornig, David; Görls, Helmar; Plass, Winfried
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 4047 - 4058
• a: 9.3795 ± 0.0002 Å
• b: 10.3351 ± 0.0002 Å
• c: 20.3076 ± 0.0004 Å
• α: 100.131 ± 0.001°
• β: 92.952 ± 0.001°
• γ: 107.721 ± 0.001°
• Cell volume: 1834.31 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No