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Information card for entry 2236892
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| Coordinates | 2236892.cif |
|---|---|
| Structure factors | 2236892.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate |
|---|---|
| Formula | C52 H38 N4 O8 |
| Calculated formula | C52 H38 N4 O8 |
| SMILES | C1(=c2ccc(=C(c3ccc(OC(=O)C)cc3)c3nc(=C(c4ccc(C(=c5ccc1n5)c1ccc(OC(=O)C)cc1)[nH]4)c1ccc(OC(=O)C)cc1)cc3)[nH]2)c1ccc(cc1)OC(=O)C |
| Title of publication | 5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate |
| Authors of publication | Miranda, Micael D.; Ramos Silva, Manuela; Maria, Teresa M. R.; Balakrishna, Avula; Sobral, Abilio J. F. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3462 - o3463 |
| a | 6.6203 ± 0.0002 Å |
| b | 14.1043 ± 0.0003 Å |
| c | 14.4936 ± 0.0003 Å |
| α | 113.862 ± 0.001° |
| β | 97.771 ± 0.002° |
| γ | 98.06 ± 0.002° |
| Cell volume | 1197.58 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1133 |
| Residual factor for significantly intense reflections | 0.0804 |
| Weighted residual factors for significantly intense reflections | 0.2281 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68. |
2236892.cif 2236892.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236892.cif 2236892.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236892.cif 2236892.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236892.cif 2236892.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236892.cif 2236892.hkl |
| 71155 | 2013-01-18 | cif/ Adding structures of 2236892 via cif-deposit CGI script. |
2236892.cif |
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Users of the data should acknowledge the original authors of the
structural data.