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Information card for entry 7127713
Preview
| Coordinates | 7127713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C77 H72 B3 F15 N4 O |
|---|---|
| Calculated formula | C77 H72 B3 F15 N4 O |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)[B](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N1N2[C@]3(C(=C(C=C([C@H]3B1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C)C)c1c(c(ccc1)c1c(cc(cc1C)C)C)[B]2=C1N(C(=C(N1C(C)C)C)C)C(C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N1N2[C@@]3(C(=C(C=C([C@@H]3B1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C)C)c1c(c(ccc1)c1c(cc(cc1C)C)C)[B]2=C1N(C(=C(N1C(C)C)C)C)C(C)C)C |
| Title of publication | Incorporation of H<sub>2</sub>O and CO<sub>2</sub> into a BN-embedded 3<i>aH</i>-3<i>a</i><sup>1</sup><i>H</i>-acephenanthrylene derivative. |
| Authors of publication | Guo, Rui; Jiang, Jingxing; Ke, Zhuofeng; Tung, Chen-Ho; Kong, Lingbing |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 10 |
| Pages of publication | 1226 - 1229 |
| a | 11.1752 ± 0.0004 Å |
| b | 14.786 ± 0.0005 Å |
| c | 21.3743 ± 0.0007 Å |
| α | 81.94 ± 0.003° |
| β | 77.947 ± 0.003° |
| γ | 88.914 ± 0.003° |
| Cell volume | 3419.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 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 | 0.0544 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262467 (current) | 2021-03-05 | cif/ Updating files of 7127711, 7127712, 7127713 Original log message: Adding full bibliography for 7127711--7127713.cif. |
7127713.cif |
| 260180 | 2020-12-29 | cif/ Adding structures of 7127711, 7127712, 7127713 via cif-deposit CGI script. |
7127713.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.