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Information card for entry 2105945
Preview
| Coordinates | 2105945.cif |
|---|---|
| Structure factors | 2105945.hkl |
| Original IUCr paper | HTML |
| Common name | 1 |
|---|---|
| Formula | C30 H33 Cd2 Cl4 N3 O6 |
| Calculated formula | C30 H33 Cd2 Cl4 N3 O6 |
| SMILES | [Cd]123([n]4ccc(C(=C(\O)C)\C(=O)C)cc4)([n]4ccc(C(=C(\O)C)\C(=O)C)cc4)[Cl]4[Cd]5([Cl]1)([n]1ccc(/C(C(=O)C)=C(/O)C)cc1)([Cl][Cd]14([n]4ccc(/C(=C(O)\C)C(=O)C)cc4)([n]4ccc(/C(=C(O)\C)C(=O)C)cc4)[Cl]2[Cd]([Cl]1)([Cl]3)(Cl)[n]1ccc(/C(C(=O)C)=C(/O)C)cc1)[Cl][Cd]12([Cl]5)([n]3ccc(/C(C(=O)C)=C(/O)C)cc3)[Cl]3[Cd]4([Cl]1)([n]1ccc(/C(=C(O)\C)C(=O)C)cc1)([n]1ccc(/C(=C(O)\C)C(=O)C)cc1)[Cl]1[Cd]3([Cl]2)([n]2ccc(C(=C(\O)C)\C(=O)C)cc2)([n]2ccc(C(=C(\O)C)\C(=O)C)cc2)[Cl][Cd]1([Cl]4)(Cl)[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 | 9.8304 ± 0.0008 Å |
| b | 13.7388 ± 0.0011 Å |
| c | 14.8816 ± 0.0012 Å |
| α | 63.4935 ± 0.0011° |
| β | 84.0016 ± 0.0013° |
| γ | 81.8575 ± 0.0012° |
| Cell volume | 1778.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2105945.cif 2105945.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. |
2105945.cif 2105945.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. |
2105945.cif 2105945.hkl |
| 121038 | 2014-08-01 | cif/ hkl/ Adding structures of 2105945, 2105946, 2105947, 2105948, 2105949, 2105950, 2105951, 2105952 via cif-deposit CGI script. |
2105945.cif 2105945.hkl |
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.