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Information card for entry 7033269
Preview
| Coordinates | 7033269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H64 B12 Cl2 F4 N4 |
|---|---|
| Calculated formula | C51 H64 B12 Cl2 F4 N4 |
| SMILES | ClCCl.n12[B]([n]3c(=C(c4ccc(C#C[C]5678[BH]9%10%11[BH]%12%135[BH]5%146[BH]6%157[BH]7%16%17[BH]%189([BH]9%10%12[BH]%10%135[BH]%1467[BH]%16%189%10)[C]8%11%15%17c5ccc(cc5)C5=c6[n]([B](n7c5c(c(c7C)CC)C)(F)F)c(c(c6C)CC)C)cc4)c1c(c(c2C)CC)C)c(c(c3C)CC)C)(F)F |
| Title of publication | BODIPY functionalized o-carborane dyads for low-energy photosensitization. |
| Authors of publication | Jin, Guo Fan; Cho, Yang-Jin; Wee, Kyung-Ryang; Hong, Seong Ahn; Suh, Il-Hwan; Son, Ho-Jin; Lee, Jong-Dae; Han, Won-Sik; Cho, Dae Won; Kang, Sang Ook |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 6 |
| Pages of publication | 2780 - 2787 |
| a | 12.955 ± 0.002 Å |
| b | 16.894 ± 0.003 Å |
| c | 25.673 ± 0.005 Å |
| α | 90° |
| β | 100.016 ± 0.004° |
| γ | 90° |
| Cell volume | 5533.2 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.145 |
| Residual factor for significantly intense reflections | 0.082 |
| Weighted residual factors for significantly intense reflections | 0.2328 |
| Weighted residual factors for all reflections included in the refinement | 0.2879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180038 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/32. |
7033269.cif |
| 133355 | 2015-03-06 | cif/ Updating files of 7033269 Original log message: Adding full bibliography for 7033269.cif. |
7033269.cif |
| 127998 | 2014-11-29 | cif/ Adding structures of 7033269 via cif-deposit CGI script. |
7033269.cif |
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