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Information card for entry 4341791
Preview
| Coordinates | 4341791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H30 F12 N9 O P2 Ru |
|---|---|
| Calculated formula | C37 H30 F12 N9 O P2 Ru |
| SMILES | [Ru]123([n]4cccc5c4c(ccc5)c4[n]1[nH]cc4)([n]1cccc4c1c(ccc4)c1[n]2[nH]cc1)[n]1cccc2c1c(ccc2)c1cc[nH][n]31.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC |
| Title of publication | A Homoleptic Trisbidentate Ru(II) Complex of a Novel Bidentate Biheteroaromatic Ligand Based on Quinoline and Pyrazole Groups: Structural, Electrochemical, Photophysical, and Computational Characterization. |
| Authors of publication | Jarenmark, Martin; Fredin, Lisa A.; Hedberg, Joachim H. J.; Doverbratt, Isa; Persson, Petter; Abrahamsson, Maria |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Pages of publication | 141124111710000 |
| a | 12.1633 ± 0.0002 Å |
| b | 16.1571 ± 0.0002 Å |
| c | 20.5034 ± 0.0004 Å |
| α | 90° |
| β | 100.723 ± 0.0015° |
| γ | 90° |
| Cell volume | 3959.05 ± 0.11 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 7 |
| 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 | 0.1236 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for significantly intense reflections | 2.52 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.99 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341791.cif |
| 288070 | 2023-12-06 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9818. This change affected only the misspelt variants of the '_atom_site_site_symmetry_multiplicity' and '_atom_site_refinement_flag' data names. |
4341791.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4341791.cif |
| 128218 | 2014-12-06 | cif/ Adding structures of 4341791 via cif-deposit CGI script. |
4341791.cif |
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Users of the data should acknowledge the original authors of the
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