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Information card for entry 7151974
Preview
| Coordinates | 7151974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87 H123 N7 O9 |
|---|---|
| Calculated formula | C87 H123 N7 O9 |
| SMILES | c12c3cc(cc1Cc1cc(cc(c1OC)Cc1cc(cc4c1OCCNC(=O)NCCCN(CCCNC(=O)NCCO2)CCCNC(=O)NCCOc1c(Cc2cc(cc(C4)c2OC)C(C)(C)C)cc(cc1Cc1c(c(cc(c1)C(C)(C)C)C3)OC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Acid-base modulation of a versatile heteroditopic calix[6]arene based receptor. |
| Authors of publication | Cornut, Damien; Marrot, Jérôme; Wouters, Johan; Jabin, Ivan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 6373 - 6384 |
| a | 16.1331 ± 0.0014 Å |
| b | 37.634 ± 0.003 Å |
| c | 17.1581 ± 0.0015 Å |
| α | 90° |
| β | 98.715 ± 0.002° |
| γ | 90° |
| Cell volume | 10297.3 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1499 |
| Residual factor for significantly intense reflections | 0.0822 |
| Weighted residual factors for significantly intense reflections | 0.2253 |
| Weighted residual factors for all reflections included in the refinement | 0.2463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180305 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151974.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151974.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151974.cif |
| 27486 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7151974 via cif-deposit CGI script. |
7151974.cif |
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Users of the data should acknowledge the original authors of the
structural data.