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Information card for entry 4313594
Preview
| Coordinates | 4313594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C86 H99 B2 Cl4 F8 N5 O4 Rh2 |
|---|---|
| Calculated formula | C86 H99 B2 Cl4 F8 N5 O4 Rh2 |
| SMILES | [Rh]1234([CH]5=[CH]1C1[CH]3=[CH]2C5C1)[n]1ccc(cc1c1[n]4ccc(c1)C)COc1c2Cc3cc(cc(Cc4c(OCc5cc6[n]([Rh]789([CH]%10=[CH]7C7[CH]9=[CH]8C%10C7)[n]7ccc(cc67)C)cc5)c(Cc5c(O)c(cc(c5)C(C)(C)C)Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)c3O)C(C)(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl.ClCCl.C(#N)C |
| Title of publication | A New Ligand System Based on a Bipyridine-Functionalized Calix[4]arene Backbone Leading to Mono- and Bimetallic Complexes |
| Authors of publication | Reto Dorta; Linda J. W. Shimon; Haim Rozenberg; Yehoshoa Ben-David; David Milstein |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3160 - 3167 |
| a | 15.191 ± 0.003 Å |
| b | 23.208 ± 0.005 Å |
| c | 47.149 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 16623 ± 6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0873 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1975 |
| Weighted residual factors for all reflections included in the refinement | 0.2089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313594.cif |
| 179196 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/35. |
4313594.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313594.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313594.cif |
| 6663 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313594 via cif-deposit CGI script. |
4313594.cif |
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