Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018585
Preview
| Coordinates | 2018585.cif |
|---|---|
| Structure factors | 2018585.hkl |
| Original IUCr paper | HTML |
| Common name | Pd1a-Qu |
|---|---|
| Chemical name | (<i>SP</i>-4‒4)-(<i>R</i>)-[2-(1-aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]- chlorido(quinoline-κ<i>N</i>)palladium(II) acetone hemisolvate |
| Formula | C18.5 H20 Cl N2 O0.5 Pd |
| Calculated formula | C18.5 H20 Cl N2 O0.5 Pd |
| SMILES | [Pd]1(Cl)([NH2][C@@H](c2c1cccc2)C)[n]1c2ccccc2ccc1.O=C(C)C |
| Title of publication | Pseudosymmetry in a cyclopalladated compound |
| Authors of publication | Raven, William; Kalf, Irmgard; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m223 - m225 |
| a | 11.9699 ± 0.0018 Å |
| b | 12.3754 ± 0.0019 Å |
| c | 12.4793 ± 0.0019 Å |
| α | 104.369 ± 0.003° |
| β | 95.465 ± 0.003° |
| γ | 95.802 ± 0.003° |
| Cell volume | 1767.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018585.cif 2018585.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2018585.cif 2018585.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018585.cif 2018585.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. | 2018585.cif 2018585.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018585.cif 2018585.hkl |
| 66126 | 2012-09-06 | cif/ Adding structures of 2018585 via cif-deposit CGI script. |
2018585.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.