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Information card for entry 4110140
Preview
| Coordinates | 4110140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | NSoximeI 4-I-F4-PhCH=NOH |
|---|---|
| Formula | C7 H2 F4 I N O |
| Calculated formula | C7 H2 F4 I N O |
| SMILES | Ic1c(c(c(c(c1F)F)/C=N/O)F)F |
| Title of publication | Structural Competition between Hydrogen Bonds and Halogen Bonds |
| Authors of publication | Christer B. Aakeröy; Meg Fasulo; Nate Schultheiss; John Desper; Curtis Moore |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 13772 - 13773 |
| a | 4.3885 ± 0.0001 Å |
| b | 6.0001 ± 0.0001 Å |
| c | 31.9307 ± 0.0007 Å |
| α | 90° |
| β | 93.903 ± 0.001° |
| γ | 90° |
| Cell volume | 838.83 ± 0.03 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0276 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0485 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.252 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110140.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. |
4110140.cif |
| 178872 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01. |
4110140.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110140.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110140.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110140.cif |
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Users of the data should acknowledge the original authors of the
structural data.