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Information card for entry 1543756
Preview
| Coordinates | 1543756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2Ni |
|---|---|
| Formula | C77 H77 Cl2.99 N6 Ni |
| Calculated formula | C77.002 H77 Cl2.994 N6.002 Ni |
| SMILES | [Ni]123n4c5=C(c6[n]1c(=C(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1n3c(C(=c3[n]2c2C7N(c8c(c(c5)c4=7)cccc8)c4c(c2c3)cccc4)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.N#CC |
| Title of publication | Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations. |
| Authors of publication | Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 189 - 199 |
| a | 36.653 ± 0.007 Å |
| b | 21.504 ± 0.004 Å |
| c | 17.115 ± 0.003 Å |
| α | 90° |
| β | 98.833 ± 0.007° |
| γ | 90° |
| Cell volume | 13330 ± 4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0969 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.226 |
| Weighted residual factors for all reflections included in the refinement | 0.2444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196314 (current) | 2017-05-06 | cif/ Updating files of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 Original log message: Adding full bibliography for 1543756--1543762.cif. |
1543756.cif |
| 191530 | 2017-02-04 | cif/ Updating files of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 Original log message: Adding full bibliography for 1543756--1543762.cif. |
1543756.cif |
| 184768 | 2016-08-02 | cif/ Adding structures of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 via cif-deposit CGI script. |
1543756.cif |
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