Information card for entry 4347597

Structure parameters

• Formula: C34 H22 Br2 Co N2 O2
• Calculated formula: C34 H22 Br2 Co N2 O2
• SMILES: [Co]12([N](=Cc3c(ccc4ccccc34)O1)c1ccc(Br)cc1)[N](=Cc1c(ccc3ccccc13)O2)c1ccc(Br)cc1
• 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: 9.5554 ± 0.0003 Å
• b: 25.465 ± 0.0009 Å
• c: 5.6861 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1383.59 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No