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Information card for entry 7106701
Preview
| Coordinates | 7106701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H19 Br F2 N2 O |
|---|---|
| Calculated formula | C13 H19 Br F2 N2 O |
| SMILES | [Br-].Fc1cc(C[N+]23CCN(CC2)CC3)cc(F)c1.O |
| Title of publication | From attraction to repulsion: anion-p interactions between bromide and fluorinated phenyl groups |
| Authors of publication | Michael Muller; Markus Albrecht; Christoph Bannwarth; Gerhard Raabe; Arto Valkonen; Kari Rissanen |
| Journal of publication | Chem.Commun. |
| Year of publication | 2011 |
| Journal volume | 47 |
| Pages of publication | 8542 |
| a | 20.7208 ± 0.0005 Å |
| b | 7.0528 ± 0.0002 Å |
| c | 20.7259 ± 0.0005 Å |
| α | 90° |
| β | 113.7 ± 0.001° |
| γ | 90° |
| Cell volume | 2773.43 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.0661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7106701.cif |
| 180171 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/67. |
7106701.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7106701.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7106701.cif |
| 24480 | 2011-08-25 | ../uploads/cif-deposit/cod/cif Adding structures of 7106696, 7106697, 7106698, 7106699, 7106700, 7106701 via cif-deposit CGI script. |
7106701.cif |
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Users of the data should acknowledge the original authors of the
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