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Information card for entry 2239514
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| Coordinates | 2239514.cif |
|---|---|
| Structure factors | 2239514.hkl |
| Original IUCr paper | HTML |
| Common name | Bis(4-hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazonato-<i>N</i>^1^,S)nickel(II) |
|---|---|
| Chemical name | Bis(4-hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazonato-<i>N</i>^1^,<i>S</i>)nickel(II) |
| Formula | C30 H28 N6 Ni O4 S2 |
| Calculated formula | C30 H28 N6 Ni O4 S2 |
| SMILES | S1[Ni]2([N](=Cc3ccc(O)c(OC)c3)N=C1Nc1ccccc1)[N](=Cc1ccc(O)c(OC)c1)N=C(Nc1ccccc1)S2 |
| Title of publication | Bis(4-hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazonato-<i>N</i>^1^,<i>S</i>)nickel(II) |
| Authors of publication | de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | m195 |
| a | 6.808 ± 0.0004 Å |
| b | 7.5569 ± 0.0004 Å |
| c | 14.3902 ± 0.0008 Å |
| α | 98.514 ± 0.004° |
| β | 92.062 ± 0.005° |
| γ | 102.698 ± 0.005° |
| Cell volume | 712.47 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239514.cif 2239514.hkl |
| 181314 | 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 2/23/95. |
2239514.cif 2239514.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. |
2239514.cif 2239514.hkl |
| 112431 | 2014-05-01 | cif/ hkl/ Adding structures of 2239514 via cif-deposit CGI script. |
2239514.cif 2239514.hkl |
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Users of the data should acknowledge the original authors of the
structural data.