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Information card for entry 1518407
Preview
| Coordinates | 1518407.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H86 N6 O3 |
|---|---|
| Calculated formula | C73 H82 N6 O2 |
| SMILES | O=C1N(C=C(C(=O)N1)C)c1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(cc5)C(=c5nc2cc5)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc4)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc3)cc1 |
| Title of publication | Thymine functionalised porphyrins, synthesis and heteromolecular surface-based self-assembly |
| Authors of publication | Slater, Anna G.; Hu, Ya; Yang, Lixu; Argent, Stephen P.; Lewis, William; Blunt, Matthew O.; Champness, Neil R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1562 |
| a | 9.827 ± 0.0006 Å |
| b | 16.9659 ± 0.0008 Å |
| c | 21.6298 ± 0.0013 Å |
| α | 69.273 ± 0.005° |
| β | 81.505 ± 0.005° |
| γ | 87.976 ± 0.005° |
| Cell volume | 3335.2 ± 0.3 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 | 0.1002 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.1865 |
| Weighted residual factors for all reflections included in the refinement | 0.2097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1518407.cif |
| 133087 | 2015-03-06 | cif/ Updating files of 1518407, 1518408 Original log message: Adding full bibliography for 1518407--1518408.cif. |
1518407.cif |
| 128530 | 2014-12-12 | cif/ Adding structures of 1518407, 1518408 via cif-deposit CGI script. |
1518407.cif |
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Users of the data should acknowledge the original authors of the
structural data.