Information card for entry 4001696

Structure parameters

• Formula: C58.5 H41 B2 Cl Co N6 O6 S4
• Calculated formula: C58.5 H41 B2 Cl Co N6 O6 S4
• SMILES: c1ccc(cc1)C1C(c2ccccc2)=[N]2[Co]3456[N]=1O[B]1(O[N]4=C(C(=[N]5O[B](O2)(O[N]6=C(C(=[N]3O1)c1ccccc1)c1ccccc1)c1ccc(s1)c1cccs1)c1ccccc1)c1ccccc1)c1ccc(s1)c1cccs1.ClCCl
• Title of publication: Charge Injection and Transport in Metal-Containing Conducting Polymers: Spectroelectrochemical Mapping of Redox Activities
• Authors of publication: Liu, Wenjun; Huang, Weijie; Chen, Chun-Hsing; Pink, Maren; Lee, Dongwhan
• Journal of publication: Chemistry of Materials
• Year of publication: 2012
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 3650
• a: 13.7022 ± 0.0014 Å
• b: 20.271 ± 0.002 Å
• c: 22.131 ± 0.002 Å
• α: 116.461 ± 0.002°
• β: 94.512 ± 0.002°
• γ: 99.807 ± 0.002°
• Cell volume: 5338.8 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1526
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections: 0.2793
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.2793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9525
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No