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Information card for entry 4105089
Preview
| Coordinates | 4105089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C154 H132 B3 N23 |
|---|---|
| Calculated formula | C154 H132 B3 N23 |
| SMILES | n1cc2ccccc2c2cc3c4ccccc4cnc3nc12.[nH+]1c(N)cccc1N.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC |
| Title of publication | AAA-DDD Triple Hydrogen Bond Complexes |
| Authors of publication | Barry A. Blight; Amaya Camara-Campos; Smilja Djurdjevic; Martin Kaller; David A. Leigh; Fiona M. McMillan; Hamish McNab; Alexandra M. Z. Slawin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 14116 - 14122 |
| a | 36.323 ± 0.012 Å |
| b | 10.166 ± 0.003 Å |
| c | 34.552 ± 0.01 Å |
| α | 90° |
| β | 99.372 ± 0.009° |
| γ | 90° |
| Cell volume | 12588 ± 7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1103 |
| Residual factor for significantly intense reflections | 0.0884 |
| Weighted residual factors for significantly intense reflections | 0.2417 |
| Weighted residual factors for all reflections included in the refinement | 0.2881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4105089.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4105089.cif |
| 178796 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/50. |
4105089.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105089.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105089.cif |
| 30281 | 2011-11-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4105089 via cif-deposit CGI script. |
4105089.cif |
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Users of the data should acknowledge the original authors of the
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