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Information card for entry 1549507
Preview
| Coordinates | 1549507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H54 N10 O12 Zn |
|---|---|
| Calculated formula | C38 H54 N10 O12 Zn |
| SMILES | [Zn]123(OC(=O)C)[N](CC(=O)N1c1ccc(N(=O)=O)cc1)(CC(=O)N2c1ccc(N(=O)=O)cc1)CC(=O)N3c1ccc(N(=O)=O)cc1.O=C(N(C)C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C |
| 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 | 10.1375 ± 0.0008 Å |
| b | 11.6574 ± 0.0009 Å |
| c | 19.0003 ± 0.0015 Å |
| α | 97.688 ± 0.002° |
| β | 96.622 ± 0.002° |
| γ | 103.818 ± 0.002° |
| Cell volume | 2135.4 ± 0.3 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228708 (current) | 2019-11-17 | cif/ Updating files of 1549501, 1549502, 1549503, 1549504, 1549505, 1549506, 1549507, 1549508, 1549509 Original log message: Adding full bibliography for 1549501--1549509.cif. |
1549507.cif |
| 208114 | 2018-06-05 | cif/ Adding structures of 1549501, 1549502, 1549503, 1549504, 1549505, 1549506, 1549507, 1549508, 1549509 via cif-deposit CGI script. |
1549507.cif |
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Users of the data should acknowledge the original authors of the
structural data.