Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227122
Preview
| Coordinates | 2227122.cif |
|---|---|
| Structure factors | 2227122.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[diacridinium [zinc(II)-di-μ-pyrazine-2,3-dicarboxylato- κ^3^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^3^;<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^2^]] |
|---|---|
| Formula | C38 H24 N6 O8 Zn |
| Calculated formula | C38 H24 N6 O8 Zn |
| SMILES | [Zn]123(OC(=O)c4[n]3ccnc4C(=O)O[Zn]3OC(=O)c4[n]3ccnc4C(=O)O2)(OC(=O)c2nccnc2C(=O)[O-])OC(=O)c2[n]1ccnc2C(=O)[O-].[nH+]1c2ccccc2cc2ccccc12.[nH+]1c2ccccc2cc2ccccc12.[nH+]1c2ccccc2cc2ccccc12.[nH+]1c2ccccc2cc2ccccc12 |
| Title of publication | <i>catena</i>-Poly[diacridinium [zinc(II)-di-μ-pyrazine-2,3-dicarboxylato-κ^3^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^3^;<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^2^]] |
| Authors of publication | Eshtiagh-Hosseini, Hossein; Aghabozorg, Hossein; Mirzaei, Masoud |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m882 |
| a | 13.2256 ± 0.0012 Å |
| b | 6.8141 ± 0.0006 Å |
| c | 17.9889 ± 0.0016 Å |
| α | 90° |
| β | 111.013 ± 0.002° |
| γ | 90° |
| Cell volume | 1513.4 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181192 (current) | 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 2/22/71. |
2227122.cif 2227122.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. |
2227122.cif 2227122.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227122.cif 2227122.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. | 2227122.cif 2227122.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227122.cif 2227122.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227122.cif 2227122.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227122.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.