Information card for entry 1554445

Structure parameters

• Formula: C28 H29 Br Co P S
• Calculated formula: C28 H29 Br Co P S
• SMILES: Br[Co]12345(Sc6c([P]1(c1ccccc1)c1ccccc1)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Cobalt-catalyzed radical cyclization of isocyanides forming phenanthridine derivatives
• Authors of publication: Liu, Xiangyu; Wu, Chengjuan; Zhang, Jing; Shi, Yihan; Zhang, Shengnan; Geng, Yan; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 2997
• a: 16.6717 ± 0.0015 Å
• b: 10.051 ± 0.002 Å
• c: 14.516 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2432.4 ± 1.1 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No