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Information card for entry 1542593
Preview
| Coordinates | 1542593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 13,15-phenylene-fused meso-nitroporphyrin |
|---|---|
| Formula | C69 H77 N5 Ni O2 |
| Calculated formula | C69 H77 N5 Ni O2 |
| SMILES | [Ni]123n4c5ccc4C(=c4[n]2c(C(=c2n3c(=C(c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3[n]1c1=C5c5c(c1c3)c(C(C)(C)C)cc(C(C)(C)C)c5)cc2)N(=O)=O)cc4)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.c1c(cccc1)C |
| Title of publication | Regioselective phenylene-fusion reactions of Ni(ii)-porphyrins controlled by an electron-withdrawing meso-substituent |
| Authors of publication | Fukui, Norihito; Lee, Seung-Kyu; Kato, Kenichi; Shimizu, Daiki; Tanaka, Takayuki; Lee, Sangsu; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 4059 |
| a | 14.734 ± 0.006 Å |
| b | 20.554 ± 0.008 Å |
| c | 20.788 ± 0.009 Å |
| α | 90.073 ± 0.008° |
| β | 103.209 ± 0.015° |
| γ | 109.518 ± 0.005° |
| Cell volume | 5756 ± 4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.1832 |
| Residual factor for significantly intense reflections | 0.1419 |
| Weighted residual factors for significantly intense reflections | 0.3453 |
| Weighted residual factors for all reflections included in the refinement | 0.3713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185114 (current) | 2016-08-07 | cif/ Updating files of 1542591, 1542592, 1542593, 1542594 Original log message: Adding full bibliography for 1542591--1542594.cif. |
1542593.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1542593.cif |
| 177105 | 2016-03-02 | cif/ Adding structures of 1542591, 1542592, 1542593, 1542594 via cif-deposit CGI script. |
1542593.cif |
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