Information card for entry 1549451

Structure parameters

• Formula: C14 H27 Br3 Co N5
• Calculated formula: C14 H27 Br3 Co N5
• SMILES: Br[Co]123(Br)[N]4=C(C(=[N]1CCC[NH]2CC[NH]3CCC4)C)C.[Br-].N#CC
• Title of publication: A flexible, redox-active macrocycle enables the electrocatalytic reduction of nitrate to ammonia by a cobalt complex.
• Authors of publication: Xu, Song; Ashley, Daniel C.; Kwon, Hyuk-Yong; Ware, Gabrielle R.; Chen, Chun-Hsing; Losovyj, Yaroslav; Gao, Xinfeng; Jakubikova, Elena; Smith, Jeremy M.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4950 - 4958
• a: 9.9394 ± 0.0004 Å
• b: 9.5494 ± 0.0004 Å
• c: 21.4604 ± 0.0009 Å
• α: 90°
• β: 90.9342 ± 0.0013°
• γ: 90°
• Cell volume: 2036.65 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for all reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No