Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018651
Preview
| Coordinates | 2018651.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate‒benzene-1,2,4,5-tetracarboxylic acid‒water (1/1/2) |
|---|---|
| Formula | C50 H38 Fe N6 O18 |
| Calculated formula | C50 H38 Fe N6 O18 |
| SMILES | [Fe]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O=C(O)c1c(C(=O)[O-])cc(C(=O)O)c(C(=O)[O-])c1.OC(=O)c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1.O.O |
| Title of publication | Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate and tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate‒benzene-1,2,4,5-tetracarboxylic acid‒water (1/1/2) |
| Authors of publication | Zhong, Kai-Long |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m259 - m264 |
| a | 13.767 ± 0.003 Å |
| b | 13.911 ± 0.003 Å |
| c | 24.202 ± 0.005 Å |
| α | 90° |
| β | 102.68 ± 0.03° |
| γ | 90° |
| Cell volume | 4521.9 ± 1.8 Å3 |
| Cell temperature | 223.15 K |
| Ambient diffraction temperature | 223.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1213 |
| Residual factor for significantly intense reflections | 0.0932 |
| Weighted residual factors for significantly intense reflections | 0.1478 |
| Weighted residual factors for all reflections included in the refinement | 0.1598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018651.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018651.cif |
| 70196 | 2012-12-21 | cif/ Adding structures of 2018650, 2018651 via cif-deposit CGI script. |
2018651.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.