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Information card for entry 1557681
Preview
| Coordinates | 1557681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H110 Fe N4 Na4 Zn4 |
|---|---|
| Calculated formula | C68 H110 Fe N4 Na4 Zn4 |
| SMILES | [Fe]12345678([c]9([Zn](N%10C(CCCC%10(C)C)(C)C)C(C)(C)C)[cH]1[c]2([Zn](N1C(CCCC1(C)C)(C)C)Cc1ccccc1)[cH]3[cH]49)[cH]1[c]5([Zn](N2C(CCCC2(C)C)(C)C)Cc2ccccc2)[cH]6[cH]7[c]81[Zn](N1C(CCCC1(C)C)(C)C)C(C)(C)C.[Na+].[Na+].[Na+].[Na+] |
| Title of publication | A regioselectively 1,1′,3,3′-tetrazincated ferrocene complex displaying core and peripheral reactivity |
| Authors of publication | Honeyman, Gordon W.; Armstrong, David R.; Clegg, William; Hevia, Eva; Kennedy, Alan R.; McLellan, Ross; Orr, Samantha A.; Parkinson, John A.; Ramsay, Donna L.; Robertson, Stuart D.; Towie, Stephen; Mulvey, Robert E. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 25 |
| Pages of publication | 6510 - 6520 |
| a | 14.895 ± 0.002 Å |
| b | 26.966 ± 0.004 Å |
| c | 18.622 ± 0.003 Å |
| α | 90° |
| β | 111.871 ± 0.002° |
| γ | 90° |
| Cell volume | 6941.3 ± 1.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.1708 |
| Weighted residual factors for all reflections included in the refinement | 0.1859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.6814 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257340 (current) | 2020-10-06 | cif/ Updating files of 1557679, 1557680, 1557681, 1557682 Original log message: Adding full bibliography for 1557679--1557682.cif. |
1557681.cif |
| 253845 | 2020-07-06 | cif/ Updating files of 1557679, 1557680, 1557681, 1557682 Original log message: Adding full bibliography for 1557679--1557682.cif. |
1557681.cif |
| 249812 | 2020-03-28 | cif/ Adding structures of 1557679, 1557680, 1557681, 1557682 via cif-deposit CGI script. |
1557681.cif |
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