Information card for entry 7119937

Structure parameters

• Formula: C74 H86 Co2 N16 Na2 O2
• Calculated formula: C74 H86 Co2 N16 Na2 O2
• SMILES: c12c3[n]4c5c6c(cccc6)[n]3[Na]([n]2c2c(c3[n]1[Co]14N4C(=N5)C(C(C4=CC4=[N]1C(=N3)C(C4(C)C)(C)C)(C)C)(C)C)cccc2)[O](CC)CC
• Title of publication: A macrocyclic ‛Co0’ complex: the relevance of ligand non-innocence to reactivity
• Authors of publication: Kaspar, Manuel; Altmann, Philipp Johannes; Pöthig, Alexander; Sproules, Stephen; Hess, Corinna R.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.6857 ± 0.0008 Å
• b: 14.0773 ± 0.001 Å
• c: 21.3596 ± 0.0013 Å
• α: 90°
• β: 99.336 ± 0.002°
• γ: 90°
• Cell volume: 3763.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0747
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No