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Information card for entry 7151531
Preview
| Coordinates | 7151531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H86 Cl16 N6 O12 |
|---|---|
| Calculated formula | C84 H66 Cl12 N6 O12 |
| SMILES | c12c(c(c(Cc3c(c(c([nH]3)Cc3[nH]c(c(c3c3c(cccc3Cl)Cl)C(=O)OCC)Cc3c(c(c(Cc4c(c(c([nH]4)Cc4[nH]c(c(c4c4c(cccc4Cl)Cl)C(=O)OCC)C2)C(=O)OCC)c2c(cccc2Cl)Cl)[nH]3)C(=O)OCC)c2c(cccc2Cl)Cl)C(=O)OCC)c2c(cccc2Cl)Cl)[nH]1)C(=O)OCC)c1c(cccc1Cl)Cl |
| Title of publication | Oligocyclization of 2-(hydroxymethyl)pyrroles with electron-withdrawing groups at β-positions: formation and structural elucidation of porphyrinogens and hexaphyrinogens |
| Authors of publication | Uno, Hidemitsu; Inoue, Kentarou; Inoue, Takashi; Ono, Noboru |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 21 |
| Pages of publication | 3857 - 3865 |
| a | 18.487 ± 0.002 Å |
| b | 15.093 ± 0.002 Å |
| c | 19.312 ± 0.001 Å |
| α | 90° |
| β | 94.823 ± 0.007° |
| γ | 90° |
| Cell volume | 5369.4 ± 1 Å3 |
| Cell temperature | 296.1 K |
| Ambient diffraction temperature | 296 ± 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 | 0.148 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1819 |
| Weighted residual factors for all reflections included in the refinement | 0.2006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.82 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297163 (current) | 2025-01-07 | Updated bibliographic information in entries 7151523-7151536. |
7151531.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7151531.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151531.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151531.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151531.cif |
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Users of the data should acknowledge the original authors of the
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