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Information card for entry 4311189
Preview
| Coordinates | 4311189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H42 Cl2 N8 O4 Ru |
|---|---|
| Calculated formula | C47 H42 Cl2 N8 O4 Ru |
| SMILES | [Ru]123([n]4ccc5c6ccccc6nc6c7nccc8c9ccccc9[n]1c(c4c56)c78)([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31.OC.OC.OC.O.[Cl-].[Cl-] |
| Title of publication | From Eilatin to Isoeilatin: A Skeletal Rearrangement Strongly Influences π-Stacking of Ru(II) Complex |
| Authors of publication | Sheba D. Bergman; Dvora Reshef; Limor Frish; Yoram Cohen; Israel Goldberg; Moshe Kol |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 3792 - 3794 |
| a | 18.915 ± 0.0012 Å |
| b | 14.685 ± 0.0016 Å |
| c | 16.138 ± 0.0019 Å |
| α | 90° |
| β | 113.485 ± 0.004° |
| γ | 90° |
| Cell volume | 4111.3 ± 0.7 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1194 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1429 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4311189.cif |
| 179150 | 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 4/31/11. |
4311189.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311189.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311189.cif |
| 2681 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311189 via cif-deposit CGI script. |
4311189.cif |
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