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Information card for entry 1504404
Preview
| Coordinates | 1504404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N21,N22,N23,N24-Tetrakis(4-bromobenzyl)-5,10,15,20-tetrakis(3,5-di-t-butyl-4-oxocyclohexadien-2,5-ylidene)porphyrinogen |
|---|---|
| Formula | C125 H139 Br4 N4 O4 |
| Calculated formula | C104 H112 Br4 N4 O4 |
| SMILES | Brc1ccc(Cn2c3C(c4n(c(C(c5n(c(C(c6n(c(C(c2cc3)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc6)Cc2ccc(Br)cc2)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc5)Cc2ccc(Br)cc2)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc4)Cc2ccc(Br)cc2)=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cc1 |
| Title of publication | Twisted, Two-Faced Porphyrins as Hosts for Bispyridyl Fullerenes: Construction and Photophysical Properties |
| Authors of publication | Xie, Yongshu; Hill, Jonathan P.; Schumacher, Amy Lea; Sandanayaka, Atula S. D.; Araki, Yasuyuki; Karr, Paul A.; Labuta, Jan; D’Souza, Francis; Ito, Osamu; Anson, Christopher E.; Powell, Annie K.; Ariga, Katsuhiko |
| Journal of publication | Journal of Physical Chemistry C |
| Year of publication | 2008 |
| Journal volume | 112 |
| Journal issue | 28 |
| Pages of publication | 10559 |
| a | 16.3983 ± 0.0016 Å |
| b | 31.037 ± 0.002 Å |
| c | 22.388 ± 0.002 Å |
| α | 90° |
| β | 102.401 ± 0.008° |
| γ | 90° |
| Cell volume | 11128.6 ± 1.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1755 |
| Residual factor for significantly intense reflections | 0.1328 |
| Weighted residual factors for significantly intense reflections | 0.2829 |
| Weighted residual factors for all reflections included in the refinement | 0.3165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1504404.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504404.cif |
| 42017 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504404 via cif-deposit CGI script. |
1504404.cif |
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