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Information card for entry 1515917
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| Coordinates | 1515917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 8-(4-(methoxycarbonyl)phenyl) -1,3,5,7-tetramethyl-4,4- difluoro-3a, 4a-diaza-4-bora-s-indacene |
|---|---|
| Chemical name | 8-[4-(methoxycarbonyl)phenyl] -1,3,5,7-tetramethyl-4,4-difluoro-3a, 4a-diaza-4-bora-s-indacene |
| Formula | C21 H21 B F2 N2 O2 |
| Calculated formula | C21 H21 B F2 N2 O2 |
| SMILES | F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(cc1)C(=O)OC)C)C |
| Title of publication | Generalized solvent scales as a tool for investigating solvent dependence of spectroscopic and kinetic parameters. Application to fluorescent BODIPY dyes. |
| Authors of publication | Filarowski, Aleksander; Kluba, Małgorzata; Cieślik-Boczula, Katarzyna; Koll, Aleksander; Kochel, Andrzej; Pandey, Lesley; De Borggraeve, Wim M.; Van der Auweraer, Mark; Catalán, Javier; Boens, Noël |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2010 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 996 - 1008 |
| a | 32.787 ± 0.006 Å |
| b | 7.992 ± 0.005 Å |
| c | 7.252 ± 0.004 Å |
| α | 90° |
| β | 90.19 ± 0.04° |
| γ | 90° |
| Cell volume | 1900.3 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1515917.cif |
| 112450 | 2014-05-01 | cif/ Adding structures of 1515917 via cif-deposit CGI script. |
1515917.cif |
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