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Information card for entry 2226784
Preview
| Coordinates | 2226784.cif |
|---|---|
| Structure factors | 2226784.hkl |
| Original IUCr paper | HTML |
| Chemical name | [<i>rac</i>-2-(1-Aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](ethylendiamine- κ^2^<i>N</i>,<i>N</i>')palladium(II) 3-methylbenzoate monohydrate |
|---|---|
| Formula | C18 H27 N3 O3 Pd |
| Calculated formula | C18 H27 N3 O3 Pd |
| SMILES | [Pd]12([NH2]CC[NH2]1)[NH2]C(c1c2cccc1)C.[O-]C(=O)c1cc(ccc1)C.O |
| Title of publication | [<i>rac</i>-2-(1-Aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](ethylendiamine-κ^2^<i>N</i>,<i>N</i>')palladium(II) 3-methylbenzoate monohydrate |
| Authors of publication | Şerb, Mihaela-Diana; Kalf, Irmgard; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m976 |
| a | 7.4787 ± 0.0004 Å |
| b | 10.7659 ± 0.0006 Å |
| c | 12.8385 ± 0.0007 Å |
| α | 86.1515 ± 0.001° |
| β | 77.3669 ± 0.0009° |
| γ | 72.5557 ± 0.0009° |
| Cell volume | 962.27 ± 0.09 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0242 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181188 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/67. |
2226784.cif 2226784.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226784.cif 2226784.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226784.cif 2226784.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. | 2226784.cif 2226784.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226784.cif 2226784.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226784.cif 2226784.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226784.cif |
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Users of the data should acknowledge the original authors of the
structural data.