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Information card for entry 1507678
Preview
| Coordinates | 1507678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H59 B F4 N2 O9 |
|---|---|
| Calculated formula | C45 H59 B F4 N2 O9 |
| Title of publication | [2]Pseudorotaxanes from T-shaped benzimidazolium axles and [24]crown-8 wheels. |
| Authors of publication | Noujeim, Nadim; Zhu, Kelong; Vukotic, V. Nicholas; Loeb, Stephen J. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2484 - 2487 |
| a | 12.8588 ± 0.0014 Å |
| b | 17.946 ± 0.002 Å |
| c | 20.717 ± 0.002 Å |
| α | 73.98 ± 0.001° |
| β | 76.263 ± 0.001° |
| γ | 80.997 ± 0.001° |
| Cell volume | 4442.4 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1547 |
| Residual factor for significantly intense reflections | 0.1115 |
| Weighted residual factors for significantly intense reflections | 0.2109 |
| Weighted residual factors for all reflections included in the refinement | 0.2282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.277 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1507678.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. |
1507678.cif |
| 113508 | 2014-05-13 | cif/ Updating files of 1507677, 1507678 Original log message: Adding full bibliography for 1507677--1507678.cif. |
1507678.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507678.cif |
| 59779 | 2012-06-13 | cif/ Adding structures of 1507678 via cif-deposit CGI script. |
1507678.cif |
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Users of the data should acknowledge the original authors of the
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