Information card for entry 4133577

Structure parameters

• Formula: C104 H112 B2 Co2 N4 S2
• Calculated formula: C104 H112 B2 Co2 N4 S2
• SMILES: [B]1([n]2c(c3c4n1c1c(c4c4c5[n]([B](n6c4c3c3cc(ccc63)C(C)(C)C)(c3ccccc3)c3ccccc3)c3ccccc3s5)cc(cc1)C(C)(C)C)sc1c2cccc1)(c1ccccc1)c1ccccc1.[c]12([c]3([c]4([c]5([c]1(C)[Co]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[Co]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C
• Title of publication: Extraordinary Redox Activities in Ladder-Type Conjugated Molecules Enabled by B ←N Coordination-Promoted Delocalization and Hyperconjugation.
• Authors of publication: Zhu, Congzhi; Ji, Xiaozhou; You, Di; Chen, Teresa L.; Mu, Anthony U.; Barker, Kayla P.; Klivansky, Liana M.; Liu, Yi; Fang, Lei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 51
• Pages of publication: 18173 - 18182
• a: 15.8118 ± 0.0009 Å
• b: 14.5805 ± 0.0008 Å
• c: 17.8689 ± 0.001 Å
• α: 90°
• β: 97.245 ± 0.004°
• γ: 90°
• Cell volume: 4086.7 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.402
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No