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Information card for entry 1518408
Preview
| Coordinates | 1518408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H92 Cl18 N6 O3 |
|---|---|
| Calculated formula | C83 H89 Cl9 N6 O3 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1N(C=C(C)C(=O)N1C(=O)c1ccccc1)c1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c6nc2cc6)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc5)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 | 15.4721 ± 0.0005 Å |
| b | 16.3717 ± 0.0005 Å |
| c | 19.0278 ± 0.0006 Å |
| α | 92.068 ± 0.002° |
| β | 110.731 ± 0.003° |
| γ | 99.28 ± 0.003° |
| Cell volume | 4426 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1406 |
| Residual factor for significantly intense reflections | 0.122 |
| Weighted residual factors for significantly intense reflections | 0.3579 |
| Weighted residual factors for all reflections included in the refinement | 0.3846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.579 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1518408.cif |
| 133087 | 2015-03-06 | cif/ Updating files of 1518407, 1518408 Original log message: Adding full bibliography for 1518407--1518408.cif. |
1518408.cif |
| 128530 | 2014-12-12 | cif/ Adding structures of 1518407, 1518408 via cif-deposit CGI script. |
1518408.cif |
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