Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1571577
Preview
| Coordinates | 1571577.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H50 O2 |
|---|---|
| Calculated formula | C52 H50 O2 |
| SMILES | O=C1[C](C(=O)[C]1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| 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 | 17.8916 ± 0.0006 Å |
| b | 16.8787 ± 0.0006 Å |
| c | 13.6585 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4124.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
1571577.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. |
1571577.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.