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Information card for entry 4085077
Preview
| Coordinates | 4085077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 Fe2 O2 |
|---|---|
| Calculated formula | C22 H18 Fe2 O2 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[c]1(C=O)[Fe]16782345[c]2([c]34[cH]5[cH]9[cH]%10[cH]3[Fe]3%11%12%13459%10[cH]4[cH]3[cH]%11[cH]%12[c]%134C=O)[cH]7[cH]6[cH]1[cH]82 |
| Title of publication | Electrochemistry, Charge Transfer Properties, and Theoretical Investigation of a Macrocyclic Boronate Dimer of 1′,1‴-Biferrocenediboronic Acid and Related Ferrocenyl Boronate Complexes |
| Authors of publication | Tahara, Keishiro; Terashita, Nazuna; Akita, Tetsuhiro; Katao, Shohei; Kikuchi, Jun-ichi; Tokunaga, Ken |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 299 |
| a | 8.8489 ± 0.0003 Å |
| b | 7.33479 ± 0.00014 Å |
| c | 12.5223 ± 0.0003 Å |
| α | 90° |
| β | 99.9694 ± 0.0007° |
| γ | 90° |
| Cell volume | 800.49 ± 0.04 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178739 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50. |
4085077.cif |
| 130806 | 2015-02-04 | cif/ Updating files of 4085076, 4085077, 4085078 Original log message: Adding full bibliography for 4085076--4085078.cif. |
4085077.cif |
| 129239 | 2014-12-30 | cif/ Adding structures of 4085076, 4085077, 4085078 via cif-deposit CGI script. |
4085077.cif |
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Users of the data should acknowledge the original authors of the
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