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Information card for entry 1505991
Preview
| Coordinates | 1505991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H75 Cl2 N5 Na2 Ni2 O28 |
|---|---|
| Calculated formula | C62 H67 Cl2 N5 Na2 Ni2 O28 |
| SMILES | [Ni]123[O]4[Na]5678([Na]9([O]%10[Ni]%11%12[O]9c9c%13OCCOCCOc%14ccccc%14OCCOCC[O]6c6c([O]17)c(C=[N]3CC[N]2=Cc1cccc(c41)[O]5CCOCCOc1ccccc1OCCOCCOc1c%10c(C=[N]%11CC[N]%12=Cc9ccc%13)ccc1)ccc6)[O]8)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.N#CC |
| Title of publication | Synthesis of a [2]rotaxane incorporating a Ni(II)-salen moiety: evidence of ring-opening-and-closing protocol. |
| Authors of publication | Yoon, Il; Narita, Mamiko; Goto, Midori; Shimizu, Toshimi; Asakawa, Masumi |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 2341 - 2344 |
| a | 36.115 ± 0.002 Å |
| b | 13.8424 ± 0.0008 Å |
| c | 30.5377 ± 0.0019 Å |
| α | 90° |
| β | 115.058 ± 0.002° |
| γ | 90° |
| Cell volume | 13829.5 ± 1.4 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1205 |
| Residual factor for significantly intense reflections | 0.0885 |
| Weighted residual factors for significantly intense reflections | 0.2491 |
| Weighted residual factors for all reflections included in the refinement | 0.2715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1505991.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505991.cif |
| 47909 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505990, 1505991, 1505992 via cif-deposit CGI script. |
1505991.cif |
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Users of the data should acknowledge the original authors of the
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