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Information card for entry 7209199
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| Coordinates | 7209199.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 | Spectroscopy of BODIPY in solid phase: crystal and nanoparticles. |
| Authors of publication | Liao, Yuanyuan; Génot, Valérie; Méallet-Renault, Rachel; Vu, Thanh T.; Audibert, Jean-Frédéric; Lemaistre, Jean-Pierre; Clavier, Gilles; Retailleau, Pascal; Pansu, Robert B. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 3186 - 3195 |
| 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 |
|---|---|---|---|
| 180422 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/91. |
7209199.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209199.cif |
| 73618 | 2013-02-20 | cif/ Adding structures of 7209199 via cif-deposit CGI script. |
7209199.cif |
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