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Information card for entry 7034310
Preview
| Coordinates | 7034310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (R)-N-(4-nitrophenyl)-N'-[2-methyl-ferrocenemethyl]-urea |
|---|---|
| Formula | C19 H20 Fe N3 O3.5 |
| Calculated formula | C19 H20 Fe N3 O3.5 |
| SMILES | [c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C)CNC(=O)Nc1ccc(cc1)N(=O)=O.O |
| Title of publication | The effect of central and planar chirality on the electrochemical and chiral sensing properties of ferrocenyl urea H-bonding receptors. |
| Authors of publication | Mulas, Andrea; Willener, Yasmine; Carr-Smith, James; Joly, Kevin M.; Male, Louise; Moody, Christopher J.; Horswell, Sarah L.; Nguyen, Huy V.; Tucker, James H. R. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 7268 - 7275 |
| a | 11.1747 ± 0.0005 Å |
| b | 7.2439 ± 0.0003 Å |
| c | 22.0137 ± 0.0011 Å |
| α | 90° |
| β | 92.116 ± 0.002° |
| γ | 90° |
| Cell volume | 1780.76 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7034310.cif |
| 138617 | 2015-06-07 | cif/ Updating files of 7034309, 7034310, 7034311, 7034312, 7034313 Original log message: Adding full bibliography for 7034309--7034313.cif. |
7034310.cif |
| 133745 | 2015-03-10 | cif/ Adding structures of 7034309, 7034310, 7034311, 7034312, 7034313 via cif-deposit CGI script. |
7034310.cif |
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