Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4316043
Preview
| Coordinates | 4316043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H52 Er N15 O23 |
|---|---|
| Calculated formula | C9 H30 Er N15 O23 |
| SMILES | [Er]1234(OC(=O)O1)(OC(=O)O2)(OC(=O)O3)OC(=O)[O]4.NC(=[NH2+])N.[NH2+]=C(N)N.[NH2+]=C(N)N.NC(=[NH2+])N.NC(=[NH2+])N.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Synthesis and Structural Characterization of Molecular Dy(III) and Er(III) Tetra-Carbonates |
| Authors of publication | George S. Goff; Michael R. Cisneros; Chandra Kluk; Kevin Williamson; Brian Scott; Sean Reilly; Wolfgang Runde |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 6558 - 6564 |
| a | 8.816 ± 0.0006 Å |
| b | 21.0121 ± 0.0014 Å |
| c | 19.6496 ± 0.0014 Å |
| α | 90° |
| β | 94.398 ± 0.001° |
| γ | 90° |
| Cell volume | 3629.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179240 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/60. |
4316043.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316043.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316043.cif |
| 9218 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316043 via cif-deposit CGI script. |
4316043.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.