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Information card for entry 1571572
Preview
| Coordinates | 1571572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H50 Fe O5 |
|---|---|
| Calculated formula | C53 H50 Fe O5 |
| SMILES | [Fe]1([O]=C(OC=1c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)c1c(c2c(C)cc(cc2C)C)cccc1c1c(cc(cc1C)C)C)(C#[O])(C#[O])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 | 12.3798 ± 0.0004 Å |
| b | 12.6107 ± 0.0004 Å |
| c | 14.6241 ± 0.0005 Å |
| α | 86.062 ± 0.003° |
| β | 76.881 ± 0.003° |
| γ | 79.062 ± 0.003° |
| Cell volume | 2182.32 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
1571572.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. |
1571572.cif |
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Users of the data should acknowledge the original authors of the
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