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Information card for entry 4124816
Preview
| Coordinates | 4124816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | mss040 |
|---|---|
| Formula | C17 H25 N O |
| Calculated formula | C17 H25 N O |
| Title of publication | Predicting Electrocatalytic Properties: Modeling Structure-Activity Relationships of Nitroxyl Radicals. |
| Authors of publication | Hickey, David P.; Schiedler, David A.; Matanovic, Ivana; Doan, Phuong Vy; Atanassov, Plamen; Minteer, Shelley D.; Sigman, Matthew S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 51 |
| Pages of publication | 16179 - 16186 |
| a | 23.2201 ± 0.0006 Å |
| b | 16.7229 ± 0.0004 Å |
| c | 7.527 ± 0.0002 Å |
| α | 90° |
| β | 90.177 ± 0.002° |
| γ | 90° |
| Cell volume | 2922.78 ± 0.13 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124816.cif |
| 173450 | 2016-01-05 | cif/ Adding structures of 4124816 via cif-deposit CGI script. |
4124816.cif |
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Users of the data should acknowledge the original authors of the
structural data.