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Information card for entry 1507677
Preview
| Coordinates | 1507677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H58 B F4 N3 O10 |
|---|---|
| Calculated formula | C52 H58 B F4 N3 O10 |
| SMILES | O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.[nH]1c2c(c3ccc(C)cc3)ccc(c2[nH+]c1c1ccccc1)c1ccc(cc1)C.N(=O)(=O)C.[B](F)(F)(F)[F-] |
| 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 | 11.7513 ± 0.0015 Å |
| b | 29.638 ± 0.004 Å |
| c | 15.2776 ± 0.0019 Å |
| α | 90° |
| β | 111.368 ± 0.001° |
| γ | 90° |
| Cell volume | 4955.2 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| 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. |
1507677.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. |
1507677.cif |
| 113508 | 2014-05-13 | cif/ Updating files of 1507677, 1507678 Original log message: Adding full bibliography for 1507677--1507678.cif. |
1507677.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507677.cif |
| 59778 | 2012-06-13 | cif/ Adding structures of 1507677 via cif-deposit CGI script. |
1507677.cif |
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