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Information card for entry 4344032
Preview
| Coordinates | 4344032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H35 B F2 Fe N2 O4 |
|---|---|
| Calculated formula | C40 H35 B F2 Fe N2 O4 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/c1c(c(c2n1[B](F)(F)[n]1c(=C2)c(c(c1C)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Tuning Electronic Structure, Redox, and Photophysical Properties in Asymmetric NIR-Absorbing Organometallic BODIPYs. |
| Authors of publication | Zatsikha, Yuriy V.; Maligaspe, Eranda; Purchel, Anatolii A.; Didukh, Natalia O.; Wang, Yefeng; Kovtun, Yuriy P.; Blank, David A.; Nemykin, Victor N. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 16 |
| Pages of publication | 7915 - 7928 |
| a | 18.72 ± 0.002 Å |
| b | 48.938 ± 0.007 Å |
| c | 8.0507 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7375.4 ± 1.6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 7 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.2338 |
| Residual factor for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections | 0.2705 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.2346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9932 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4344032.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4344032.cif |
| 160498 | 2015-10-06 | cif/ Updating files of 4344032, 4344033, 4344034, 4344035 Original log message: Adding full bibliography for 4344032--4344035.cif. |
4344032.cif |
| 152640 | 2015-07-31 | cif/ Adding structures of 4344032, 4344033, 4344034, 4344035 via cif-deposit CGI script. |
4344032.cif |
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Users of the data should acknowledge the original authors of the
structural data.