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Information card for entry 2238395
Preview
| Coordinates | 2238395.cif |
|---|---|
| Structure factors | 2238395.hkl |
| Original IUCr paper | HTML |
| Chemical name | [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]zinc dichloromethane disolvate |
|---|---|
| Formula | C50 H40 Cl4 N4 O4 Zn |
| Calculated formula | C50 H40 Cl4 N4 O4 Zn |
| SMILES | c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Zn]([n]78)(n56)[n]34)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1.C(Cl)Cl.C(Cl)Cl |
| Title of publication | [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]zinc dichloromethane disolvate |
| Authors of publication | McGill, Sean; Nesterov, Vladimir N.; Gould, Stephanie L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | m471 |
| a | 11.4189 ± 0.0009 Å |
| b | 10.6877 ± 0.0009 Å |
| c | 18.3778 ± 0.0015 Å |
| α | 90° |
| β | 106.022 ± 0.001° |
| γ | 90° |
| Cell volume | 2155.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238395.cif 2238395.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. |
2238395.cif 2238395.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238395.cif 2238395.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238395.cif 2238395.hkl |
| 88240 | 2013-09-04 | cif/ Adding structures of 2238395 via cif-deposit CGI script. |
2238395.cif |
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Users of the data should acknowledge the original authors of the
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