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Information card for entry 4334590
Preview
| Coordinates | 4334590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H26 F2 Fe2 N2 S |
|---|---|
| Calculated formula | C42 H26 F2 Fe2 N2 S |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[c]6([cH]12)C#Cc1c2c(c(C#C[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)s1)nc(c(c1ccc(cc1)F)n2)c1ccc(cc1)F |
| Title of publication | Long-Range Intramolecular Electronic Communication in Bis(ferrocenylethynyl) Complexes Incorporating Conjugated Heterocyclic Spacers: Synthesis, Crystallography, and Electrochemistry |
| Authors of publication | Hakikulla H. Shah; Rayya A. Al-Balushi; Mohammed K. Al-Suti; Muhammad S. Khan; Christopher H. Woodall; Kieran C. Molloy; Paul R. Raithby; Thomas P. Robinson; Sara E. C. Dale; Frank Marken |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 4898 - 4908 |
| a | 7.4305 ± 0.0005 Å |
| b | 13.2951 ± 0.0006 Å |
| c | 16.4962 ± 0.001 Å |
| α | 82.729 ± 0.004° |
| β | 85.045 ± 0.005° |
| γ | 80.538 ± 0.005° |
| Cell volume | 1590.97 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0777 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1641 |
| Weighted residual factors for all reflections included in the refinement | 0.1781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179448 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/45. |
4334590.cif |
| 100458 | 2014-02-06 | cif/ Adding structures of 4334590 via cif-deposit CGI script. |
4334590.cif |
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Users of the data should acknowledge the original authors of the
structural data.