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Information card for entry 4111846
Preview
| Coordinates | 4111846.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C65 H66 Cl3 N7 Ni O8 |
|---|---|
| Calculated formula | C65 H66 Cl3 N7 Ni O8 |
| SMILES | [Ni]123[N](c4c([N]1=Cc1cccc(C(=O)Nc5c(NC(=O)c6c(OC)cccc6)cccc5)c1O2)cc(c(c4)CCCCCC)CCCCCC)=Cc1cccc(c1O3)C(=O)Nc1ccccc1NC(=O)c1ccccc1OC.ClC(Cl)Cl.N#CC |
| Title of publication | Abiotic Metallofoldamers as Electrochemically Responsive Molecules |
| Authors of publication | Fan Zhang; Shi Bai; Glenn P. A. Yap; Vinod Tarwade; Joseph M. Fox |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 10590 - 10599 |
| a | 15.742 ± 0.002 Å |
| b | 16.419 ± 0.002 Å |
| c | 23.119 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5975.5 ± 1.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1811 |
| Weighted residual factors for all reflections included in the refinement | 0.1899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111846.cif |
| 178889 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18. |
4111846.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111846.cif |
| 63458 | 2012-08-01 | cif/ Adding structures of 4111846 via cif-deposit CGI script. |
4111846.cif |
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Users of the data should acknowledge the original authors of the
structural data.