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Information card for entry 7128923
Preview
| Coordinates | 7128923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C131.5 H143.5 Cl10.5 N8 Ni2 S |
|---|---|
| Calculated formula | C131.5 H143.5 Cl10.5 N8 Ni2 S |
| SMILES | c12c3c4ccc5C(=c6ccc7C(=c8ccc9=C(c(cc1c1c3c3c%10c%11c(cc%12=C(c%13ccc%14=C(c%15ccc%16C(=c%17ccc%10[n]%17[Ni](n%11%12)([n]%13%14)n%15%16)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c3s1)[n]2[Ni](n89)([n]67)n45)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Synthesis of thiophene-fused porphyrin dimers as effective π-extended helical chromophores. |
| Authors of publication | Nishimura, Issei; Higashino, Tomohiro; Imahori, Hiroshi |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 75 |
| Pages of publication | 9606 - 9609 |
| a | 19.922 ± 0.004 Å |
| b | 20.19 ± 0.005 Å |
| c | 21.414 ± 0.003 Å |
| α | 69.72 ± 0.015° |
| β | 63.048 ± 0.012° |
| γ | 80.939 ± 0.017° |
| Cell volume | 7202 ± 3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.2511 |
| Residual factor for significantly intense reflections | 0.1317 |
| Weighted residual factors for significantly intense reflections | 0.282 |
| Weighted residual factors for all reflections included in the refinement | 0.3652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295862 (current) | 2024-11-09 | cif/7: Fixing Z values and formulae |
7128923.cif |
| 269640 | 2021-10-06 | cif/ Updating files of 7128923 Original log message: Adding full bibliography for 7128923.cif. |
7128923.cif |
| 268354 | 2021-09-02 | cif/ Adding structures of 7128923 via cif-deposit CGI script. |
7128923.cif |
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Users of the data should acknowledge the original authors of the
structural data.