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Information card for entry 7219589
Preview
| Coordinates | 7219589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ((1Z)-N-((2-chlorobenzyl)carbamothioyl)ethanehydrazonoyl)ferrocene |
|---|---|
| Formula | C20 H20 Cl Fe N3 S |
| Calculated formula | C20 H20 Cl Fe N3 S |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81/C(=N/NC(=S)NCc1cc(Cl)ccc1)C |
| Title of publication | Robustness of thioamide dimer synthon, carbon bonding and thioamide‒thioamide stacking in ferrocene-based thiosemicarbazones |
| Authors of publication | Jawaria, Rifat; Hussain, Mazhar; Shafiq, Zahid; Ahmad, Hafiz Badaruddin; Tahir, Muhammad Nawaz; Shad, Hazoor Ahmad; Naseer, Muhammad Moazzam |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 2553 |
| a | 19.7141 ± 0.0014 Å |
| b | 7.0263 ± 0.0004 Å |
| c | 28.099 ± 0.002 Å |
| α | 90° |
| β | 90.386 ± 0.002° |
| γ | 90° |
| Cell volume | 3892.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180526 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95. |
7219589.cif |
| 134922 | 2015-04-06 | cif/ Updating files of 7219588, 7219589, 7219590, 7219591, 7219592 Original log message: Adding full bibliography for 7219588--7219592.cif. |
7219589.cif |
| 131967 | 2015-02-18 | cif/ Adding structures of 7219588, 7219589, 7219590, 7219591, 7219592 via cif-deposit CGI script. |
7219589.cif |
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Users of the data should acknowledge the original authors of the
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