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Information card for entry 4327265
Preview
| Coordinates | 4327265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H31 F18 N8 O2 P3 Ru |
|---|---|
| Calculated formula | C21 H31 F18 N8 O2 P3 Ru |
| SMILES | [Ru]([n]1ccc(cc1)C#CC#Cc1cc[n+](cc1)C)([n]1ccccc1)([NH3])([NH3])([NH3])[NH3].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=N(=O)C |
| Title of publication | Syntheses and Quadratic Optical Nonlinearities of Ruthenium(II) Complexes with Ethynyl-Connected N-Methylpyridinium Electron Acceptors |
| Authors of publication | Benjamin J. Coe; Josephine L. Harries; Madeleine Helliwell; Bruce S. Brunschwig; James A. Harris; Inge Asselberghs; Sheng-Ting Hung; Koen Clays; Peter N. Horton; Michael B. Hursthouse |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Pages of publication | 1215 - 1227 |
| a | 8.912 ± 0.003 Å |
| b | 20.527 ± 0.007 Å |
| c | 18.68 ± 0.006 Å |
| α | 90° |
| β | 92.498 ± 0.006° |
| γ | 90° |
| Cell volume | 3414 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327265.cif |
| 179375 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/72. |
4327265.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327265.cif |
| 60981 | 2012-06-20 | cif/ Adding structures of 4327265 via cif-deposit CGI script. |
4327265.cif |
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