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Information card for entry 1505992
Preview
| Coordinates | 1505992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84.5 H93 Cl3 N3 Ni O24 P2 |
|---|---|
| Calculated formula | C84.5 H90 Cl3 N3 Ni O24 P2 |
| SMILES | [Ni]123Oc4c5C=[N]2CC[N]3=Cc2cccc(OCCOCCOc3c(OCCOCCOc4ccc5)cccc3)c2O1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(cc1)C[NH2+]Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.OC.O.O |
| 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 | 18.862 ± 0.003 Å |
| b | 22.782 ± 0.003 Å |
| c | 19.734 ± 0.003 Å |
| α | 90° |
| β | 92.067 ± 0.003° |
| γ | 90° |
| Cell volume | 8474 ± 2 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1934 |
| Residual factor for significantly intense reflections | 0.1234 |
| Weighted residual factors for significantly intense reflections | 0.307 |
| Weighted residual factors for all reflections included in the refinement | 0.3641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
1505992.cif |
| 139747 | 2015-06-28 | cif/1 Fixing some Z values and formulae |
1505992.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505992.cif |
| 47909 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505990, 1505991, 1505992 via cif-deposit CGI script. |
1505992.cif |
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