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Information card for entry 1507044
Preview
| Coordinates | 1507044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 ethylenediamine/dichloromethane inclusion complex |
|---|---|
| Formula | C47 H50 Cl2 N2 O6 |
| Calculated formula | C47 H50 Cl2 N2 O6 |
| 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 | 12.3043 ± 0.0003 Å |
| b | 12.9833 ± 0.0003 Å |
| c | 15.1589 ± 0.0004 Å |
| α | 78.598 ± 0.001° |
| β | 71.58 ± 0.001° |
| γ | 64.698 ± 0.001° |
| Cell volume | 2071.61 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1354 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507044.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. |
1507044.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507044.cif |
| 51636 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507042, 1507043, 1507044, 1507045 via cif-deposit CGI script. |
1507044.cif |
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Users of the data should acknowledge the original authors of the
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