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Information card for entry 1507045
Preview
| Coordinates | 1507045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo[25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31),28-decaene-31,32-diol phenylisopropylamine inclusion complex |
|---|---|
| Formula | C62 H66 N2 O6 |
| Calculated formula | C62 H66 N2 O6 |
| SMILES | O1CCOc2c(Cc3c(O)c(ccc3)Cc3c(OCCOc4c(Cc5c(O)c(ccc5)Cc5c1cccc5)cccc4)cccc3)cccc2.NC(Cc1ccccc1)C.NC(Cc1ccccc1)C |
| Title of publication | Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers. |
| Authors of publication | Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 19 |
| Pages of publication | 3261 - 3264 |
| a | 9.2697 ± 0.0003 Å |
| b | 12.5253 ± 0.0003 Å |
| c | 12.7887 ± 0.0004 Å |
| α | 98.471 ± 0.001° |
| β | 107.044 ± 0.001° |
| γ | 110.474 ± 0.001° |
| Cell volume | 1277.17 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.111 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.1951 |
| Weighted residual factors for all reflections included in the refinement | 0.2205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
1507045.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507045.cif |
| 51636 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507042, 1507043, 1507044, 1507045 via cif-deposit CGI script. |
1507045.cif |
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