Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501240
Preview
| Coordinates | 4501240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 Cl2 N O2 Ru |
|---|---|
| Calculated formula | C16 H17 Cl2 N O2 Ru |
| SMILES | [Ru]12345(Cl)(Cl)([NH2]c6ccc(C(=O)O)cc6)[cH]6[c]73[c]1([cH]2[cH]5[cH]46)CCC7 |
| Title of publication | Hydrogen Bond Optimization via Molecular Design for the Fabrication of Crystalline Organometallic Wheel-and-Axle Compounds Based on Half-Sandwich Ru(II) Units |
| Authors of publication | Bacchi, Alessia; Cantoni, Giulia; Granelli, Matteo; Mazza, Simona; Pelagatti, Paolo; Rispoli, Gabriele |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 5039 |
| a | 7.626 ± 0.008 Å |
| b | 8.595 ± 0.009 Å |
| c | 13.219 ± 0.014 Å |
| α | 99.134 ± 0.015° |
| β | 99.263 ± 0.014° |
| γ | 103.57 ± 0.014° |
| Cell volume | 813.7 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0774 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1488 |
| Weighted residual factors for all reflections included in the refinement | 0.1571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179543 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12. |
4501240.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501240.cif |
| 34824 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501235, 4501236, 4501237, 4501238, 4501239, 4501240, 4501241 via cif-deposit CGI script. |
4501240.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.