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Information card for entry 2231394
Preview
| Coordinates | 2231394.cif |
|---|---|
| Structure factors | 2231394.hkl |
| Original IUCr paper | HTML |
| Chemical name | {<i>meso</i>-Tetrakis[<i>p</i>-(heptyloxy)phenyl]porphyrinato}silver(II) |
|---|---|
| Formula | C72 H84 Ag N4 O4 |
| Calculated formula | C72 H84 Ag N4 O4 |
| SMILES | [Ag]123[n]4c5=C(c6n3c(C(=c3ccc([n]13)C(=c1n2c(=C(c4cc5)c2ccc(OCCCCCCC)cc2)cc1)c1ccc(OCCCCCCC)cc1)c1ccc(OCCCCCCC)cc1)cc6)c1ccc(OCCCCCCC)cc1 |
| Title of publication | {<i>meso</i>-Tetrakis[<i>p</i>-(heptyloxy)phenyl]porphyrinato}silver(II) |
| Authors of publication | Liao, Jun-Xu; Zhao, Hong-Bin; Yang, De-Liang; Chen, Liang; Wang, Bang-Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1316 |
| a | 15.85 ± 0.001 Å |
| b | 19.1896 ± 0.0012 Å |
| c | 10.3285 ± 0.0007 Å |
| α | 90° |
| β | 91.724 ± 0.001° |
| γ | 90° |
| Cell volume | 3140 ± 0.4 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (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 2/23/13. |
2231394.cif 2231394.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. |
2231394.cif 2231394.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231394.cif 2231394.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. | 2231394.cif 2231394.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231394.cif 2231394.hkl |
| 27516 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231394 via cif-deposit CGI script. |
2231394.cif |
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Users of the data should acknowledge the original authors of the
structural data.