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Information card for entry 1502335
Preview
| Coordinates | 1502335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-3-(4-(dimethylamino)styryl)-5,5-difluoro-8-iodo-1,7,9,10- tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide |
|---|---|
| Formula | C23 H25 B F2 I N3 |
| Calculated formula | C23 H25 B F2 I N3 |
| SMILES | Ic1c(c2n(c1C)[B](F)(F)[n]1c(/C=C/c3ccc(N(C)C)cc3)cc(c1=C2C)C)C |
| Title of publication | Regioselective synthesis of 5-monostyryl and 2-tetracyanobutadiene BODIPY dyes. |
| Authors of publication | Niu, Songlin; Ulrich, Gilles; Retailleau, Pascal; Ziessel, Raymond |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 4996 - 4999 |
| a | 8.429 ± 0.007 Å |
| b | 9.844 ± 0.007 Å |
| c | 27.51 ± 0.02 Å |
| α | 90° |
| β | 105.68 ± 0.05° |
| γ | 90° |
| Cell volume | 2198 ± 3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1502335.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502335.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502335.cif |
| 35638 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502335 via cif-deposit CGI script. |
1502335.cif |
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