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Information card for entry 1518548
Preview
| Coordinates | 1518548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44.71 H22.16 Cl4 F14 N6 Na2 O7.22 |
|---|---|
| Calculated formula | C44.7095 H22.262 Cl4 F14 N6 Na2 O7.218 |
| SMILES | Clc1c(c2C(=O)N(C(=O)c3c(c(Cl)c4c5c(Cl)c(c6C(=O)N(C(=O)c7c(c(Cl)c(c1c4c23)c5c67)C#N)CC(F)(F)C(F)(F)C(F)(F)F)C#N)C#N)CC(F)(F)C(F)(F)C(F)(F)F)C#N.[Na+].[Na+].O.O=C(C)C.O=C(C)C.O=C(C)C.CCCCC |
| Title of publication | An ambient stable core-substituted perylene bisimide dianion: isolation and single crystal structure analysis |
| Authors of publication | Seifert, Sabine; Schmidt, David; Würthner, Frank |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 1663 |
| a | 14.6741 ± 0.0009 Å |
| b | 15.8676 ± 0.001 Å |
| c | 24.1918 ± 0.0015 Å |
| α | 91.946 ± 0.002° |
| β | 106.327 ± 0.002° |
| γ | 115.228 ± 0.002° |
| Cell volume | 4812.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282761 (current) | 2023-04-20 | cif/1 Fixing some Z values and formulae |
1518548.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1518548.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518548.cif |
| 133112 | 2015-03-06 | cif/ Updating files of 1518548 Original log message: Adding full bibliography for 1518548.cif. |
1518548.cif |
| 129701 | 2015-01-17 | cif/ Adding structures of 1518548 via cif-deposit CGI script. |
1518548.cif |
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Users of the data should acknowledge the original authors of the
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