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Information card for entry 1547744
Preview
| Coordinates | 1547744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H42 Cl6 N8 Ni2 S2 |
|---|---|
| Calculated formula | C66 H42 Cl6 N8 Ni2 S2 |
| SMILES | [Ni]1234[Ni]567n8c9c%10[n]7c(=C(c7n6c(c6[n]5c(=C(c8cc9)c5ccccc5)cc6)cc7)c5ccccc5)c(SC/C=C/CSc5c6n4c(c5)c4[n]3c(=C(c3n2c(cc3)c2[n]1c(cc2)=C6c1ccccc1)c1ccccc1)cc4)c%10.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Stacked antiaromatic porphyrins |
| Authors of publication | Ryo Nozawa; Hiroko Tanaka; Won-Young Cha; Yongseok Hong; Ichiro Hisaki; Soji Shimizu; Ji-Young Shin; Tim Kowalczyk; Stephan Irle; Dongho Kim; Hiroshi Shinokubo |
| Journal of publication | Nature Communications |
| Year of publication | 2016 |
| Journal volume | 7 |
| Pages of publication | 13620 |
| a | 24.768 ± 0.0002 Å |
| b | 13.8476 ± 0.0001 Å |
| c | 33.0065 ± 0.0003 Å |
| α | 90° |
| β | 99.5763 ± 0.0004° |
| γ | 90° |
| Cell volume | 11162.7 ± 0.16 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0748 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.2003 |
| Weighted residual factors for all reflections included in the refinement | 0.2032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.8 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547744.cif |
| 202173 | 2017-10-20 | cif/ Adding structures of 1547744 via cif-deposit CGI script. |
1547744.cif |
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Users of the data should acknowledge the original authors of the
structural data.