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Information card for entry 2022222
Preview
| Coordinates | 2022222.cif |
|---|---|
| Structure factors | 2022222.hkl |
| Original IUCr paper | HTML |
| Chemical name | {10,20-Bis[2,6-bis(octyloxy)phenyl]-5,15-dibromoporphinato}copper(II) |
|---|---|
| Formula | C64 H82 Br2 Cu N4 O4 |
| Calculated formula | C64 H82 Br2 Cu N4 O4 |
| SMILES | CCCCCCCCOc1c(C2=c3n4c(=C(Br)c5[n]6[Cu]74[n]4c2ccc4=C(Br)c2n7c(C(=c6cc5)c4c(OCCCCCCCC)cccc4OCCCCCCCC)cc2)cc3)c(OCCCCCCCC)ccc1 |
| Title of publication | Fourfold alkyl wrapping of a copper(II) porphyrin thwarts macrocycle π‒π stacking in a compact supramolecular package |
| Authors of publication | Nalaoh, Phattananawee; Bureekaew, Sareeya; Promarak, Vinich; Lindsey, Jonathan S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 647 - 654 |
| a | 10.2725 ± 0.0004 Å |
| b | 12.254 ± 0.0006 Å |
| c | 12.7472 ± 0.0006 Å |
| α | 109.923 ± 0.002° |
| β | 105.202 ± 0.002° |
| γ | 94.953 ± 0.002° |
| Cell volume | 1428.23 ± 0.12 Å3 |
| Cell temperature | 103.58 K |
| Ambient diffraction temperature | 103.58 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0405 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255157 (current) | 2020-08-07 | cif/ hkl/ Adding structures of 2022222 via cif-deposit CGI script. |
2022222.cif 2022222.hkl |
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Users of the data should acknowledge the original authors of the
structural data.