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Information card for entry 1507693
Preview
| Coordinates | 1507693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H22 B N3 O S |
|---|---|
| Calculated formula | C32 H22 B N3 O S |
| SMILES | c12ccc3C(=c4ccc5=C(c6ccc(=C1c1cccs1)[n]6[B](n23)(n45)OC)c1ccccc1)c1ccccc1 |
| Title of publication | Rational Synthesis of A(2)B-type meso-Triarylsubporphyrins. |
| Authors of publication | Tanaka, Takayuki; Kitano, Masaaki; Hayashi, Shin-Ya; Aratani, Naoki; Osuka, Atsuhiro |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2694 - 2697 |
| a | 13.4058 ± 0.0004 Å |
| b | 13.7067 ± 0.0004 Å |
| c | 14.2504 ± 0.0004 Å |
| α | 90° |
| β | 110.514 ± 0.0014° |
| γ | 90° |
| Cell volume | 2452.45 ± 0.13 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1237 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.24 |
| Weighted residual factors for all reflections included in the refinement | 0.2857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.