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Information card for entry 4515122
Preview
| Coordinates | 4515122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H29 Mg N9 O2 |
|---|---|
| Calculated formula | C37 H29 Mg N9 O2 |
| SMILES | [Mg]123([OH2])[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.O1CCN(CC1)C |
| Title of publication | Water-Involved Hydrogen Bonds in Dimeric Supramolecular Structures of Magnesium and Zinc Phthalocyaninato Complexes. |
| Authors of publication | Janczak, Jan |
| Journal of publication | ACS omega |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 3673 - 3683 |
| a | 9.705 ± 0.001 Å |
| b | 13.171 ± 0.002 Å |
| c | 13.993 ± 0.002 Å |
| α | 70.842 ± 0.011° |
| β | 77.032 ± 0.012° |
| γ | 70.551 ± 0.014° |
| Cell volume | 1579.8 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1026 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220236 (current) | 2019-10-28 | cif/ Adding structures of 4515122 via cif-deposit CGI script. |
4515122.cif |
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Users of the data should acknowledge the original authors of the
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