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Information card for entry 7236654
Preview
| Coordinates | 7236654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Mg-TIPSTEP-C6H4Hex |
|---|---|
| Chemical name | Mg-TIPSTEP-C6H4Hex |
| Formula | C70 H84 Mg N4 Si2 |
| Calculated formula | C70 H84 Mg N4 Si2 |
| Title of publication | Substituent effects in magnesium tetraethynylporphyrin with two diketopyrrolopyrrole units for bulk heterojunction organic solar cells |
| Authors of publication | Ogumi, Keisuke; Nakagawa, Takafumi; Okada, Hiroshi; Sakai, Ryohei; Wang, Huan; Matsuo, Yutaka |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2017 |
| Journal volume | 5 |
| Journal issue | 44 |
| Pages of publication | 23067 |
| a | 8.4747 ± 0.0005 Å |
| b | 13.7672 ± 0.0008 Å |
| c | 13.9878 ± 0.0008 Å |
| α | 82.573 ± 0.003° |
| β | 83.187 ± 0.003° |
| γ | 82.072 ± 0.003° |
| Cell volume | 1594.37 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.2042 |
| Residual factor for significantly intense reflections | 0.1249 |
| Weighted residual factors for significantly intense reflections | 0.3398 |
| Weighted residual factors for all reflections included in the refinement | 0.4056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuK?a |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7236654.cif |
| 236388 | 2019-11-24 | cif/ Adding structures of 7236654 via cif-deposit CGI script. |
7236654.cif |
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Users of the data should acknowledge the original authors of the
structural data.