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Information card for entry 4080145
Preview
| Coordinates | 4080145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H52 F6 N4 O10 Ru2 S2 |
|---|---|
| Calculated formula | C40 H52 F6 N4 O10 Ru2 S2 |
| SMILES | [Ru]123456(n7c8c([n]9[Ru]%10%11%12%13%14(n%15c%16c([n]1c%15c79)cccc%16)([cH]1[cH]%13[c]%11([cH]%12[cH]%10[c]%141C(C)C)C)[OH]C)cccc8)([cH]1[c]6([cH]2[cH]4[c]3([cH]51)C)C(C)C)[OH]C.OC.OC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Growth Inhibitory Activity of a Bis-Benzimidazole-Bridged Arene Ruthenium Metalla-Rectangle and -Prism |
| Authors of publication | Vajpayee, Vaishali; Lee, Sun mi; Park, Joeng Woo; Dubey, Abhishek; Kim, Hyunuk; Cook, Timothy R.; Stang, Peter J.; Chi, Ki-Whan |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 6 |
| Pages of publication | 1563 - 1566 |
| a | 15.657 ± 0.003 Å |
| b | 16.6 ± 0.003 Å |
| c | 19.979 ± 0.004 Å |
| α | 95.93 ± 0.03° |
| β | 109.49 ± 0.03° |
| γ | 102.26 ± 0.03° |
| Cell volume | 4697 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.3084 |
| Weighted residual factors for all reflections included in the refinement | 0.3228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.75 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080145.cif |
| 178690 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/01. |
4080145.cif |
| 91856 | 2013-12-15 | smi/4 Adding SMILES for a large bunch of metalocene compounds. |
4080145.cif |
| 80867 | 2013-04-10 | cif/ Adding structures of 4080145 via cif-deposit CGI script. |
4080145.cif |
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Users of the data should acknowledge the original authors of the
structural data.