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Information card for entry 1503456
Preview
| Coordinates | 1503456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C155 H176 N4 O9 |
|---|---|
| Calculated formula | C155 H176 N4 O9 |
| SMILES | O=C(C)C.O=C(C)C.c1(ccc(cc1)COc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)COc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C1(=O)Nc2c(cc(cc2C)C2(CCCCC2)c2cc(c(c(c2)C)NC(=O)c2cc(cc(c2)OCc2ccccc2)C(=O)Nc2c(cc(cc2C)C2(CCCCC2)c2cc(c(c(c2)C)NC(=O)c2cc1ccc2)C)C)C)C |
| Title of publication | Rotaxanes from Tetralactams |
| Authors of publication | Gibson, Harry W.; Wang, Hong; Niu, Zhenbin; Slebodnick, Carla; Zhakharov, Lev N.; Rheingold, Arnold L. |
| Journal of publication | Macromolecules |
| Year of publication | 2012 |
| Journal volume | 45 |
| Journal issue | 3 |
| Pages of publication | 1270 |
| a | 11.6351 ± 0.0009 Å |
| b | 16.2914 ± 0.0012 Å |
| c | 20.4165 ± 0.0013 Å |
| α | 75.588 ± 0.006° |
| β | 87.355 ± 0.006° |
| γ | 77.305 ± 0.007° |
| Cell volume | 3656.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1877 |
| Residual factor for significantly intense reflections | 0.1011 |
| Weighted residual factors for significantly intense reflections | 0.2651 |
| Weighted residual factors for all reflections included in the refinement | 0.3075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.828 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295939 (current) | 2024-11-15 | Corrected the misspelt variants of the '_chemical_absolute_configuration' data name in entries 1503456, 1507165, 4076009, 4304677, 4503728, 7133371. |
1503456.cif |
| 176729 | 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. |
1503456.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503456.cif |
| 37838 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503456 via cif-deposit CGI script. |
1503456.cif |
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