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Information card for entry 1549508
Preview
Coordinates | 1549508.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H48 Co N10 O5 |
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Calculated formula | C39 H48 Co N10 O5 |
SMILES | [Co]123(OC(=O)C)N(c4ccc(C#N)cc4)C(=O)C[N]1(CC(=O)N2c1ccc(cc1)C#N)CC(=O)N3c1ccc(cc1)C#N.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC |
Title of publication | Deciphering the mechanism of O<sub>2</sub> reduction with electronically tunable non-heme iron enzyme model complexes. |
Authors of publication | Surendhran, Roshaan; D'Arpino, Alexander A; Sciscent, Bao Y.; Cannella, Anthony F.; Friedman, Alan E.; MacMillan, Samantha N.; Gupta, Rupal; Lacy, David C. |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 26 |
Pages of publication | 5773 - 5780 |
a | 10.2617 ± 0.0002 Å |
b | 11.3806 ± 0.0002 Å |
c | 19.5188 ± 0.0004 Å |
α | 105.524 ± 0.002° |
β | 98.363 ± 0.002° |
γ | 94.721 ± 0.002° |
Cell volume | 2155.33 ± 0.08 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0334 |
Residual factor for significantly intense reflections | 0.0297 |
Weighted residual factors for significantly intense reflections | 0.078 |
Weighted residual factors for all reflections included in the refinement | 0.0797 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation probe | x-ray |
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/1549508.html
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Users of the data should acknowledge the original authors of the
structural data.