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Information card for entry 7033377
Preview
| Coordinates | 7033377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H17 N O2 |
|---|---|
| Calculated formula | C13 H17 N O2 |
| SMILES | C(=N\O)(c1ccccc1)/C1(O)CCCCC1 |
| Title of publication | Structural variations in metal complexes of a tertiary α-hydroxyoxime. |
| Authors of publication | D'Alessio, Daniel; Lombardo, Daniel M.; Vaughan, Jamila G.; Skelton, Brian W.; Barnard, Keith R.; Ogden, Mark I. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 7163 - 7168 |
| a | 33.0955 ± 0.0008 Å |
| b | 33.0955 ± 0.0008 Å |
| c | 11.8745 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 11263.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7033377.cif |
| 180039 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/33. |
7033377.cif |
| 138652 | 2015-06-07 | cif/ Updating files of 7033377, 7033378, 7033379, 7033380, 7033381, 7033382, 7033383, 7033384 Original log message: Adding full bibliography for 7033377--7033384.cif. |
7033377.cif |
| 128516 | 2014-12-11 | cif/ Adding structures of 7033377, 7033378, 7033379, 7033380, 7033381, 7033382, 7033383, 7033384 via cif-deposit CGI script. |
7033377.cif |
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Users of the data should acknowledge the original authors of the
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