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Information card for entry 1501624
Preview
| Coordinates | 1501624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C85 H116 N24 O12 |
|---|---|
| Calculated formula | C85 H116 N24 O12 |
| SMILES | C(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)(c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C)c1ccc(cc1)Nc1nc(nc(n1)NCC=C)NCC=C.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1 |
| Title of publication | Designing Permeable Molecular Crystals That React with External Agents To Give Crystalline Products |
| Authors of publication | Philippe Brunet; Eric Demers; Thierry Maris; Gary D. Enright; James D. Wuest |
| Journal of publication | Angewandte Chemie International Edition |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 5303 - 5306 |
| a | 23.0674 ± 0.0006 Å |
| b | 23.0674 ± 0.0006 Å |
| c | 16.1892 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8614.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0795 |
| Weighted residual factors for significantly intense reflections | 0.2306 |
| Weighted residual factors for all reflections included in the refinement | 0.2493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
1501624.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501624.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501624.cif |
| 27344 | 2011-10-02 | ../uploads/cif-deposit/cod/cif Adding structures of 1501624, 1501625, 1501626 via cif-deposit CGI script. |
1501624.cif |
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Users of the data should acknowledge the original authors of the
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