Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237056
Preview
| Coordinates | 2237056.cif |
|---|---|
| Structure factors | 2237056.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(9-allyl-6-carboxy-9<i>H</i>-carbazole-3-carboxylato- κ^2^<i>O</i>^3^,<i>O</i>^3'^)diaquazinc |
|---|---|
| Formula | C34 H28 N2 O10 Zn |
| Calculated formula | C34 H28 N2 O10 Zn |
| SMILES | C=CCn1c2ccc(cc2c2c1ccc(c2)C(=O)O)C1=[O][Zn]2(O1)([OH2])([OH2])OC(=[O]2)c1ccc2c(c1)c1cc(ccc1n2CC=C)C(=O)O |
| Title of publication | Bis(9-allyl-6-carboxy-9<i>H</i>-carbazole-3-carboxylato-κ^2^<i>O</i>^3^,<i>O</i>^3'^)diaquazinc |
| Authors of publication | Li, Dailin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1462 |
| a | 30.8562 ± 0.0018 Å |
| b | 5.0491 ± 0.0003 Å |
| c | 21.8915 ± 0.0013 Å |
| α | 90° |
| β | 119.403 ± 0.001° |
| γ | 90° |
| Cell volume | 2971.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237056.cif 2237056.hkl |
| 181292 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/70. |
2237056.cif 2237056.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237056.cif 2237056.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237056.cif 2237056.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. | 2237056.cif 2237056.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237056.cif 2237056.hkl |
| 71333 | 2013-01-18 | cif/ Adding structures of 2237056 via cif-deposit CGI script. |
2237056.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.