Information card for entry 1549450

Structure parameters

• Formula: C12 H24 Co N7 O9
• Calculated formula: C12 H24 Co N7 O9
• SMILES: [Co]123(ON(=O)=O)(ON(=O)=O)[N]4=C(C(=[N]1CCC[NH]2CC[NH]3CCC4)C)C.O.O=N(=O)[O-]
• 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: 19.835 ± 0.0005 Å
• b: 19.835 ± 0.0005 Å
• c: 29.0373 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9893.5 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections: 0.1408
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No