Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110076
Preview
| Coordinates | 4110076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Ru2(DPhF)3(OAc)(H2O)](CF3SO3), thf |
|---|---|
| Formula | C46 H46 F3 N6 O7 Ru2 S |
| Calculated formula | C46 H46 F3 N6 O7 Ru2 S |
| Title of publication | How Small Variations in Crystal Interactions Affect Macroscopic Properties |
| Authors of publication | F. Albert Cotton; Santiago Herrero; Reyes Jiménez-Aparicio; Carlos A. Murillo; Francisco A. Urbanos; Dino Villagrán; Xiaoping Wang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12666 - 12667 |
| a | 22.7333 ± 0.0016 Å |
| b | 23.5731 ± 0.0016 Å |
| c | 17.5445 ± 0.0012 Å |
| α | 90° |
| β | 98.522 ± 0.001° |
| γ | 90° |
| Cell volume | 9298.2 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0665 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110076.cif |
| 178871 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110076.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110076.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110076.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110076.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.