Information card for entry 4001697

Structure parameters

• Formula: C81 H84 B2 Co N7 O6 S4
• Calculated formula: C81 H84 B2 Co N7 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.Cc1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
• 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: 21.843 ± 0.004 Å
• b: 16.346 ± 0.003 Å
• c: 22.79 ± 0.004 Å
• α: 90°
• β: 115.921 ± 0.003°
• γ: 90°
• Cell volume: 7318 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No