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Information card for entry 4328585
Preview
| Coordinates | 4328585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H74 Fe2 N8 Ru2 |
|---|---|
| Calculated formula | C72 H74 Fe2 N8 Ru2 |
| SMILES | C(#CC(=C(C)C)C#C[c]12[cH]3[Fe]4567892([cH]1[cH]8[cH]37)[cH]1[cH]6[cH]5[cH]9[cH]41)[Ru]1234[N](=C(c5ccccc5)N(C)[Ru]4(C#CC(=C(C)C)C#C[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)([N](C)=C(c4ccccc4)N3C)(N(C(c3ccccc3)=[N]1C)C)[N](=C(c1ccccc1)N2C)C)C |
| Title of publication | Diruthenium(III,III) Bis(alkynyl) Compounds with Donor/Acceptor-Substituted geminal-Diethynylethene Ligands |
| Authors of publication | William P. Forrest; Zhi Cao; Kerry M. Hassell; Boone M. Prentice; Phillip E. Fanwick; Tong Ren |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 3261 - 3269 |
| a | 25.4583 ± 0.0009 Å |
| b | 20.7805 ± 0.0007 Å |
| c | 13.841 ± 0.0004 Å |
| α | 90° |
| β | 120.02 ± 0.002° |
| γ | 90° |
| Cell volume | 6340.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4328585.cif |
| 179388 | 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 4/32/85. |
4328585.cif |
| 77563 | 2013-03-28 | cif/ Adding structures of 4328585 via cif-deposit CGI script. |
4328585.cif |
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Users of the data should acknowledge the original authors of the
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