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Information card for entry 2232925
Preview
| Coordinates | 2232925.cif |
|---|---|
| Structure factors | 2232925.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[2-(2<i>H</i>-benzotriazol-2-yl)-4-methyl-6- (phenyliminomethyl-κ<i>N</i>)phenolato-κ<i>O</i>]palladium(II) |
|---|---|
| Formula | C40 H30 N8 O2 Pd |
| Calculated formula | C40 H30 N8 O2 Pd |
| SMILES | c12c(cc(cc1C=[N]([Pd]1(O2)[N](=Cc2c(c(cc(c2)C)n2[n]c3ccccc3[n]2)O1)c1ccccc1)c1ccccc1)C)n1nc2ccccc2n1 |
| Title of publication | Bis[2-(2<i>H</i>-benzotriazol-2-yl)-4-methyl-6-(phenyliminomethyl-κ<i>N</i>)phenolato-κ<i>O</i>]palladium(II) |
| Authors of publication | Su, Jing-Kai; Li, Chen-Yu; Ko, Bao-Tsan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1831 |
| a | 11.7509 ± 0.0002 Å |
| b | 11.9846 ± 0.0002 Å |
| c | 13.4898 ± 0.0002 Å |
| α | 78.808 ± 0.001° |
| β | 89.357 ± 0.001° |
| γ | 63.535 ± 0.001° |
| Cell volume | 1662.2 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (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 2/23/29. |
2232925.cif 2232925.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. |
2232925.cif 2232925.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232925.cif 2232925.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. | 2232925.cif 2232925.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232925.cif 2232925.hkl |
| 31811 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232925 via cif-deposit CGI script. |
2232925.cif |
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Users of the data should acknowledge the original authors of the
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