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Information card for entry 7112550
Preview
| Coordinates | 7112550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C100 H78 Cl4 N8 Ni2 |
|---|---|
| Calculated formula | C100 H78 Cl4 N8 Ni2 |
| SMILES | C12=NC(=C3[C@]2([Ni]24[n]5c(=C3c3ccc(cc3)C)ccc5C(=c3ccc(=C(c5ccc(=C1c1ccc(cc1)C)[n]25)c1ccc(cc1)C)n43)c1ccc(cc1)C)C)C1N=C2C(=c3ccc4C(=c5ccc6=C(c7ccc8=C(c9ccc(C)cc9)C=1[C@@]2(C)[Ni]([n]34)([n]78)n56)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl.C12=NC(=C3[C@@]2([Ni]24[n]5c(=C3c3ccc(cc3)C)ccc5C(=c3ccc(=C(c5ccc(=C1c1ccc(cc1)C)[n]25)c1ccc(cc1)C)n43)c1ccc(cc1)C)C)C1N=C2C(=c3ccc4C(=c5ccc6=C(c7ccc8=C(c9ccc(C)cc9)C=1[C@]2(C)[Ni]([n]34)([n]78)n56)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Diastereoselective methylation of bis(N-confused porphyrinatonickel(II)): access to configurationally stable chiral bis(porphyrinoid) and non-symmetric dimers. |
| Authors of publication | Chmielewski, Piotr J.; Maciołek, Justyna |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2012 |
| Journal volume | 48 |
| Journal issue | 3 |
| Pages of publication | 428 - 430 |
| a | 13.3922 ± 0.0003 Å |
| b | 15.4736 ± 0.0003 Å |
| c | 23.0929 ± 0.0004 Å |
| α | 100.664 ± 0.002° |
| β | 102.767 ± 0.002° |
| γ | 111.139 ± 0.002° |
| Cell volume | 4164.63 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.834 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7112550.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112550.cif |
| 110816 | 2014-04-20 | cif/ Adding structures of 7112550, 7112551, 7112552 via cif-deposit CGI script. |
7112550.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.