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Information card for entry 4109327
Preview
| Coordinates | 4109327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | TEMPOH |
|---|---|
| Chemical name | TEMPOH |
| Formula | C9 H19.67 N O1.33 |
| Calculated formula | C9 H19.6667 N O1.33333 |
| SMILES | N1(O)C(CCCC1(C)C)(C)C.O |
| Title of publication | Large Ground-State Entropy Changes for Hydrogen Atom Transfer Reactions of Iron Complexes |
| Authors of publication | Mader, Elizabeth A.; Davidson, Ernest R.; Mayer, James M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Journal issue | 16 |
| Pages of publication | 5153 - 5166 |
| a | 8.138 ± 0.0004 Å |
| b | 12.384 ± 0.0008 Å |
| c | 16.028 ± 0.001 Å |
| α | 75.343 ± 0.002° |
| β | 78.788 ± 0.002° |
| γ | 78.105 ± 0.003° |
| Cell volume | 1511.82 ± 0.16 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1321 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210882 (current) | 2018-09-12 | cif/4/ Updating bibliography in entries 4109327, 4119114. Marking entry 4119114 as a duplicate of entry 4109327. |
4109327.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. |
4109327.cif |
| 178839 | 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 4/10/93. |
4109327.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109327.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4109327.cif |
| 58093 | 2012-05-25 | cif/ Adding structures of 4109327 via cif-deposit CGI script. |
4109327.cif |
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Users of the data should acknowledge the original authors of the
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