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Information card for entry 1506076
Preview
| Coordinates | 1506076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H72 N2 O17 |
|---|---|
| Calculated formula | C58 H72 N2 O17 |
| SMILES | O(CC)CC.n1c2C3(OCC(COC(=O)c4c(C(=O)OCC5(COC(OC5)(c1ccc2)C)C)cccc4)(CO3)C)C |
| Title of publication | Molecular rotors: design, synthesis, structural analysis, and silver complex of new [7.7]cyclophanes. |
| Authors of publication | Bogdan, Niculina; Grosu, Ion; Benoît, Guillaume; Toupet, Loïc; Ramondenc, Yvan; Condamine, Eric; Silaghi-Dumitrescu, Ioan; Plé, Gérard |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 2619 - 2622 |
| a | 18.5086 ± 0.0004 Å |
| b | 28.6914 ± 0.0006 Å |
| c | 22.5474 ± 0.0005 Å |
| α | 90° |
| β | 110.452 ± 0.001° |
| γ | 90° |
| Cell volume | 11218.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1528 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.1749 |
| Weighted residual factors for all reflections included in the refinement | 0.2292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1506076.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506076.cif |
| 85727 | 2013-05-07 | cif/1 Fixing minor details (mostly wrong formula and Z value) in CIFs of subdir 1, detected when building SMILES. |
1506076.cif |
| 47979 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506076, 1506077, 1506078 via cif-deposit CGI script. |
1506076.cif |
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Users of the data should acknowledge the original authors of the
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