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Information card for entry 1571574
Preview
| Coordinates | 1571574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H50 Fe O2 |
|---|---|
| Calculated formula | C52 H50 Fe O2 |
| SMILES | [Fe]1(C(c2c(c3c(cc(cc3C)C)C)cccc2c2c(cc(cc2C)C)C)=C=O)[c]2(c(cc(cc2C)C)C)c2c(c(c3c(cc(cc3C)C)C)ccc2)C1=C=O |
| Title of publication | Mechanistic investigations of the Fe(ii) mediated synthesis of squaraines. |
| Authors of publication | Liu, Yu; Coles, Nathan T.; Cajiao, Nathalia; Taylor, Laurence J.; Davies, E. Stephen; Barbour, Alistair; Morgan, Patrick J.; Butler, Kevin; Pointer-Gleadhill, Ben; Argent, Stephen P.; McMaster, Jonathan; Neidig, Michael L.; Robinson, David; Kays, Deborah L. |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 25 |
| Pages of publication | 9599 - 9611 |
| a | 10.4522 ± 0.0004 Å |
| b | 11.8004 ± 0.0004 Å |
| c | 16.7576 ± 0.0007 Å |
| α | 86.655 ± 0.003° |
| β | 89.55 ± 0.003° |
| γ | 76.007 ± 0.003° |
| Cell volume | 2002.09 ± 0.13 Å3 |
| Cell temperature | 119.99 ± 0.1 K |
| Ambient diffraction temperature | 119.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1204 |
| Residual factor for significantly intense reflections | 0.0941 |
| Weighted residual factors for significantly intense reflections | 0.2529 |
| Weighted residual factors for all reflections included in the refinement | 0.2726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292898 (current) | 2024-07-05 | cif/ Updating files of 1571567, 1571568, 1571569, 1571570, 1571571, 1571572, 1571573, 1571574, 1571575, 1571576, 1571577, 1571578, 1571579, 1571580, 1571581 Original log message: Adding full bibliography for 1571567--1571581.cif. |
1571574.cif |
| 291757 | 2024-05-08 | cif/ Adding structures of 1571567, 1571568, 1571569, 1571570, 1571571, 1571572, 1571573, 1571574, 1571575, 1571576, 1571577, 1571578, 1571579, 1571580, 1571581 via cif-deposit CGI script. |
1571574.cif |
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Users of the data should acknowledge the original authors of the
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