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Information card for entry 2226842
Preview
| Coordinates | 2226842.cif |
|---|---|
| Structure factors | 2226842.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dibenzoatobis[3-(pyrrol-1-ylmethyl)pyridine]zinc(II) |
|---|---|
| Formula | C34 H30 N4 O4 Zn |
| Calculated formula | C34 H30 N4 O4 Zn |
| SMILES | C(=O)(c1ccccc1)O[Zn]([n]1cccc(c1)Cn1cccc1)([n]1cccc(c1)Cn1cccc1)OC(=O)c1ccccc1 |
| Title of publication | Dibenzoatobis[3-(pyrrol-1-ylmethyl)pyridine]zinc(II) |
| Authors of publication | Lee, Hong Gyu; Kim, Jin Hoon; Kim, Pan-Gi; Kim, Cheal; Kim, Youngmee |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m980 |
| a | 14.4347 ± 0.0014 Å |
| b | 9.4399 ± 0.0009 Å |
| c | 11.1959 ± 0.0011 Å |
| α | 90° |
| β | 102.896 ± 0.002° |
| γ | 90° |
| Cell volume | 1487.1 ± 0.2 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226842.cif 2226842.hkl |
| 181189 | 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 2/22/68. |
2226842.cif 2226842.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. |
2226842.cif 2226842.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226842.cif 2226842.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. | 2226842.cif 2226842.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226842.cif 2226842.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226842.cif 2226842.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226842.cif |
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Users of the data should acknowledge the original authors of the
structural data.