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Information card for entry 1543759
Preview
| Coordinates | 1543759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 8 |
|---|---|
| Formula | C74.75 H73.75 Cl4.25 N5 Ni O |
| Calculated formula | C74.75 H73.75 Cl4.25 N5 Ni O |
| SMILES | [Ni]123[n]4c5=C(c6cc(cc(c6)C(C)(C)C)C(C)(C)C)c6n3c(C(=c3[n]2c(C(=c2n1c1=C7N8c9c(c(c5Cl)c47)cccc9Oc4cccc(c1c2Cl)c84)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6.ClC(Cl)Cl |
| 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 | 18.141 ± 0.003 Å |
| b | 20.0791 ± 0.0019 Å |
| c | 20.299 ± 0.002 Å |
| α | 62.0374 ± 0.001° |
| β | 79.03 ± 0.016° |
| γ | 87.782 ± 0.014° |
| Cell volume | 6400.6 ± 1.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1256 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.2204 |
| Weighted residual factors for all reflections included in the refinement | 0.2451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1543759.cif |
| 196314 | 2017-05-06 | cif/ Updating files of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 Original log message: Adding full bibliography for 1543756--1543762.cif. |
1543759.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. |
1543759.cif |
| 184768 | 2016-08-02 | cif/ Adding structures of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 via cif-deposit CGI script. |
1543759.cif |
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