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Information card for entry 4083361
Preview
| Coordinates | 4083361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H28 Fe N4 |
|---|---|
| Calculated formula | C45 H28 Fe N4 |
| SMILES | [Fe]12345678([c]9(n%10nnc(c%10)c%10ccc%11ccc%12cccc%13ccc%10c%11c%12%13)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)/N=C/c1ccc2ccc3cccc4ccc1c2c34 |
| Title of publication | Ferrocene‒Triazole‒Pyrene Triads as Multichannel Heteroditopic Recognition Receptors for Anions, Cations and Ion Pairs |
| Authors of publication | González, Mar\?ía del Carmen; Otón, Francisco; Orenes, Raúl A.; Espinosa, Arturo; Tárraga, Alberto; Molina, Pedro |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 11 |
| Pages of publication | 2837 |
| a | 14.1065 ± 0.0009 Å |
| b | 14.2546 ± 0.0009 Å |
| c | 14.9963 ± 0.001 Å |
| α | 82.449 ± 0.002° |
| β | 82.068 ± 0.002° |
| γ | 86.263 ± 0.002° |
| Cell volume | 2957.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1154 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178722 (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 4/08/33. |
4083361.cif |
| 119273 | 2014-07-05 | cif/ Updating files of 4083361, 4083362 Original log message: Adding full bibliography for 4083361--4083362.cif. |
4083361.cif |
| 114318 | 2014-05-23 | cif/ Adding structures of 4083361, 4083362 via cif-deposit CGI script. |
4083361.cif |
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Users of the data should acknowledge the original authors of the
structural data.