Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545772
Preview
| Coordinates | 1545772.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H38 Fe2 N6 O19 P2 |
|---|---|
| Calculated formula | C19 H38 Fe2 N6 O19 P2 |
| SMILES | [Fe]12345[O]6[Fe]789([O]=C(N)C[N]9(CC(=[O]8)N)Cc8cc(cc(c68)C[N]5(CC(=[O]2)N)CC(=[O]1)N)C)OP(=O)(O4)C(P(=O)(O3)O7)(O)C.O.O.O.O.O.O.O |
| Title of publication | Ratiometric Quantitation of Redox Status with a Molecular Fe2 Magnetic Resonance Probe |
| Authors of publication | Du, Kang; Waters, Emily Alex; Harris, David David |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 21.3916 ± 0.0007 Å |
| b | 9.4099 ± 0.0003 Å |
| c | 16.1292 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3246.69 ± 0.18 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.04 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.237 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195607 (current) | 2017-04-20 | cif/ Adding structures of 1545772 via cif-deposit CGI script. |
1545772.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.