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Information card for entry 1557956
Preview
| Coordinates | 1557956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H48 F6 N12 O12 Ru3 |
|---|---|
| Calculated formula | C84 H48 F6 N12 O12 Ru3 |
| SMILES | [Ru]1234(OC(=O)c5[n]2c(ccc5)c2[n]3c(ccc2)C(=O)O1)[n]1ccc(F)c(c2ccc(c3c(F)cc[n](c3)[Ru]356(OC(=O)c7[n]5c(ccc7)c5[n]6c(ccc5)C(=O)O3)[n]3ccc(F)c(c5ccc(c6c(F)cc[n]([Ru]789(OC(=O)c%10[n]8c(ccc%10)c8[n]9c(ccc8)C(=O)O7)[n]7ccc(F)c(c8ccc(c9c(F)cc[n]4c9)cc8)c7)c6)cc5)c3)cc2)c1 |
| Title of publication | Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation |
| Authors of publication | Meza-Chincha, Ana-Lucia; Lindner, Joachim O.; Schindler, Dorothee; Schmidt, David; Krause, Ana-Maria; Röhr, Merle I. S.; Mitrić, Roland; Würthner, Frank |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 29 |
| Pages of publication | 7654 - 7664 |
| a | 15.9552 ± 0.0003 Å |
| b | 18.9386 ± 0.0004 Å |
| c | 21.0317 ± 0.0004 Å |
| α | 65.145 ± 0.001° |
| β | 87.292 ± 0.001° |
| γ | 76.631 ± 0.001° |
| Cell volume | 5601.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257278 (current) | 2020-10-06 | cif/ Updating files of 1557955, 1557956 Original log message: Adding full bibliography for 1557955--1557956.cif. |
1557956.cif |
| 254933 | 2020-08-06 | cif/ Updating files of 1557955, 1557956 Original log message: Adding full bibliography for 1557955--1557956.cif. |
1557956.cif |
| 251296 | 2020-04-30 | cif/ Adding structures of 1557955, 1557956 via cif-deposit CGI script. |
1557956.cif |
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