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Information card for entry 1549451
Preview
Coordinates | 1549451.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H27 Br3 Co N5 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1549451.html
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