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Information card for entry 7152445
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| Coordinates | 7152445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H21 N6 O3.5 |
|---|---|
| Calculated formula | C17 H21 N6 O3.5 |
| SMILES | O.c1n(c2c(c(ccc2)NC(=O)Nc2cccc3n(cnc23)C)n1)C.O.O |
| Title of publication | Benzimidazole-based anion receptors: tautomeric switching and selectivity. |
| Authors of publication | Gale, Philip A.; Hiscock, Jennifer R.; Lalaoui, Noémie; Light, Mark E.; Wells, Neil J.; Wenzel, Marco |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 30 |
| Pages of publication | 5909 - 5915 |
| a | 29.489 ± 0.005 Å |
| b | 7.2109 ± 0.0011 Å |
| c | 18.264 ± 0.003 Å |
| α | 90° |
| β | 119.114 ± 0.008° |
| γ | 90° |
| Cell volume | 3393 ± 1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152445.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7152445.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152445.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152445.cif |
| 64206 | 2012-08-11 | cif/ Adding structures of 7152442, 7152443, 7152444, 7152445 via cif-deposit CGI script. |
7152445.cif |
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Users of the data should acknowledge the original authors of the
structural data.