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Information card for entry 4026054
Preview
| Coordinates | 4026054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C59 H58 B F2 I N2 O8 |
|---|---|
| Calculated formula | C59 H58 B F2 I N2 O8 |
| SMILES | [B]1(F)(F)[n]2c(c(cc2/C=C/c2ccc(cc2)OC)/C=C/c2ccc(cc2)OCCOCCOC)=C(c2n1c(cc2/C=C/c1ccc(cc1)OCCOCCOC)/C=C/c1ccc(cc1)OC)c1ccc(cc1)I |
| Title of publication | Highly Substituted Bodipy Dyes with Spectroscopic Features Sensitive to the Environment |
| Authors of publication | Thomas Bura; Pascal Retailleau; Gilles Ulrich; Raymond Ziessel |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 1109 - 1117 |
| a | 10.672 ± 0.003 Å |
| b | 15.083 ± 0.003 Å |
| c | 17.585 ± 0.004 Å |
| α | 86.626 ± 0.004° |
| β | 72.898 ± 0.005° |
| γ | 80.806 ± 0.004° |
| Cell volume | 2670.5 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026054.cif |
| 178439 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60. |
4026054.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026054.cif |
| 37464 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026054 via cif-deposit CGI script. |
4026054.cif |
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Users of the data should acknowledge the original authors of the
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