Information card for entry 4118230

Structure parameters

• Formula: C78 H102 Co3 N13 O2
• Calculated formula: C78 H102 Co3 N13 O2
• SMILES: C12=CC=CC=CC1=[N]1CCCCCCN3C4=CC=CC=CC4=[N]4CCCCCCN2[Co]134.N1=[O][Co]234([N]5=C6C=CC=CC=C6N3CCCCCC[N]2=C2C=CC=CC=C2N4CCCCCC5)O1.C12=CC=CC=CC1=[N]1CCCCCC[N]3=C4C=CC=CC=C4N4CCCCCCN2[Co]134
• Title of publication: Influence of Tetraazamacrocyclic Ligands on the Nitric Oxide Reactivity of their Cobalt(II) Complexes
• Authors of publication: Julia Kozhukh; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11120 - 11123
• a: 29.641 ± 0.005 Å
• b: 22.626 ± 0.004 Å
• c: 10.566 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7086 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No