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Information card for entry 4024828
Preview
| Coordinates | 4024828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | rotaxane500nm |
|---|---|
| Formula | C70 H60 N6 O6 |
| Calculated formula | C70 H60 N6 O6 |
| SMILES | N1C(=O)c2cc(C(=O)NCc3ccc(CNC(=O)c4cc(C(=O)NCc5ccc(C1)cc5)ccc4)cc3)ccc2.N([C]1C(=O)[C](C1=O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Squaraine Rotaxanes with Boat Conformation Macrocycles |
| Authors of publication | Na Fu; Jeffrey M. Baumes; Easwaran Arunkumar; Bruce C. Noll; Bradley D. Smith |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 6462 - 6468 |
| a | 10.5354 ± 0.0004 Å |
| b | 15.9438 ± 0.0006 Å |
| c | 18.2433 ± 0.0007 Å |
| α | 104.095 ± 0.002° |
| β | 100.631 ± 0.002° |
| γ | 103.265 ± 0.002° |
| Cell volume | 2797.5 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178427 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/48. |
4024828.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024828.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024828.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024828.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024828.cif |
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