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Information card for entry 2105948
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| Coordinates | 2105948.cif |
|---|---|
| Structure factors | 2105948.hkl |
| Original IUCr paper | HTML |
| Common name | 3b |
|---|---|
| Formula | C20 H22 Cd I2 N2 O4 |
| Calculated formula | C20 H22 Cd I2 N2 O4 |
| SMILES | [Cd](I)(I)([n]1ccc(C(=C(\O)C)\C(=O)C)cc1)[n]1ccc(/C(=C(O)\C)C(=O)C)cc1 |
| Title of publication | 3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials |
| Authors of publication | Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 705 - 713 |
| a | 13.5307 ± 0.0003 Å |
| b | 7.0913 ± 0.0007 Å |
| c | 49.11 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4712.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181878 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/59. |
2105948.cif 2105948.hkl |
| 180917 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/59. |
2105948.cif 2105948.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105948.cif 2105948.hkl |
| 121038 | 2014-08-01 | cif/ hkl/ Adding structures of 2105945, 2105946, 2105947, 2105948, 2105949, 2105950, 2105951, 2105952 via cif-deposit CGI script. |
2105948.cif 2105948.hkl |
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Users of the data should acknowledge the original authors of the
structural data.