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Information card for entry 2237021
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| Coordinates | 2237021.cif |
|---|---|
| Structure factors | 2237021.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(1<i>Z</i>)-1-Ferrocenylethylidene]thiocarbonohydrazide |
|---|---|
| Formula | C13 H16 Fe N4 S |
| Calculated formula | C13 H16 Fe N4 S |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C(=N/NC(=S)NN)C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | 1-[(<i>Z</i>)-1-Ferrocenylethylidene]thiocarbonohydrazide |
| Authors of publication | Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Ishaq, Muhammad; Alamry, Khalid A.; Shafiq, Muhammad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1439 |
| a | 6.456 ± 0.0002 Å |
| b | 13.0664 ± 0.0003 Å |
| c | 15.8559 ± 0.0004 Å |
| α | 90° |
| β | 91.028 ± 0.002° |
| γ | 90° |
| Cell volume | 1337.34 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/70. |
2237021.cif 2237021.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237021.cif 2237021.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237021.cif 2237021.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237021.cif 2237021.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237021.cif 2237021.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237021.cif 2237021.hkl |
| 71294 | 2013-01-18 | cif/ Adding structures of 2237021 via cif-deposit CGI script. |
2237021.cif |
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Users of the data should acknowledge the original authors of the
structural data.