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Information card for entry 1514638
Preview
| Coordinates | 1514638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H46 B2 F8 N12 Rh2 |
|---|---|
| Calculated formula | C40 H46 B2 F8 N12 Rh2 |
| SMILES | [Rh]12([Rh]([N](=NN2c2ccc(cc2)C)c2ccc(cc2)C)([N]#CC)([N](=NN1c1ccc(cc1)C)c1ccc(C)cc1)([N]#CC)[N]#CC)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study |
| Authors of publication | Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | 4470 |
| a | 14.135 ± 0.003 Å |
| b | 21.331 ± 0.004 Å |
| c | 31.17 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9398 ± 3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0793 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514638.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514638.cif |
| 110206 | 2014-04-18 | cif/ Adding structures of 1514637, 1514638, 1514639, 1514640, 1514641, 1514642 via cif-deposit CGI script. |
1514638.cif |
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Users of the data should acknowledge the original authors of the
structural data.