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Information card for entry 7712076
Preview
| Coordinates | 7712076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H112 N16 Ni O0 |
|---|---|
| Calculated formula | C108 H112 N16 Ni |
| Title of publication | Electronic and steric effects controlling monomer-dimer self-assembly in 6<i>H</i>-1,4-diazepinoporphyrazines: an experimental and theoretical study. |
| Authors of publication | Tarakanov, Pavel A.; Simakov, Anton O.; Pushkarev, Victor E.; Konev, Dmitry V.; Goncharova, Olga A.; Slesarenko, Nikita A.; Tarakanova, Ekaterina N.; Nefedov, Sergey E.; Stuzhin, Pavel A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2023 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 2124 - 2134 |
| a | 14.534 ± 0.002 Å |
| b | 25.961 ± 0.004 Å |
| c | 32.78 ± 0.005 Å |
| α | 92.735 ± 0.002° |
| β | 97.846 ± 0.002° |
| γ | 102.021 ± 0.002° |
| Cell volume | 11947 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.3015 |
| Residual factor for significantly intense reflections | 0.1267 |
| Weighted residual factors for significantly intense reflections | 0.2819 |
| Weighted residual factors for all reflections included in the refinement | 0.3479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283319 (current) | 2023-05-05 | cif/ Updating files of 7712076 Original log message: Adding full bibliography for 7712076.cif. |
7712076.cif |
| 280261 | 2023-01-10 | cif/ Adding structures of 7712076 via cif-deposit CGI script. |
7712076.cif |
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Users of the data should acknowledge the original authors of the
structural data.