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Information card for entry 1511794
Preview
| Coordinates | 1511794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Adamantyl mesityl BODIPY |
|---|---|
| Chemical name | 4,4-Difluoro-3,5-di-(adamantyl)-8-mesityl-4-bora-3a,4a-diaza-s-indacene |
| Formula | C38 H45 B F2 N2 |
| Calculated formula | C38 H45 B F2 N2 |
| SMILES | F[B]1(F)[n]2c(ccc2=C(c2n1c(C13CC4CC(C3)CC(C4)C1)cc2)c1c(cc(C)cc1C)C)C12CC3CC(C2)CC(C1)C3 |
| Title of publication | Understanding the Spectroscopic Properties and Aggregation Process of a New Emitting Boron Dipyrromethene (BODIPY) |
| Authors of publication | Vu, Thanh Truc; Dvorko, Marina; Schmidt, Elena Y.; Audibert, Jean-Frédéric; Retailleau, Pascal; Trofimov, Boris A.; Pansu, Robert B.; Clavier, Gilles; Méallet-Renault, Rachel |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 10 |
| Pages of publication | 5373 |
| a | 14.0557 ± 0.0003 Å |
| b | 11.4779 ± 0.0003 Å |
| c | 19.3737 ± 0.0013 Å |
| α | 90° |
| β | 98.905 ± 0.007° |
| γ | 90° |
| Cell volume | 3087.9 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177004 (current) | 2016-02-26 | cif/1/51/17/ Fixing author name in entry 1511794. |
1511794.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511794.cif |
| 132057 | 2015-02-19 | cif/1/51/17/ (antanas@koala.ibt.lt) Fixing author name for CIF 1511794. |
1511794.cif |
| 85714 | 2013-05-07 | cif/ Adding structures of 1511794 via cif-deposit CGI script. |
1511794.cif |
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