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Information card for entry 4110081
Preview
| Coordinates | 4110081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H21 N3 O2 |
|---|---|
| Calculated formula | C19 H21 N3 O2 |
| SMILES | c12ccc(cc1)CCC(C=CC(=C\C#N)/CC2)=NOC(=O)N(C)C |
| Title of publication | Effective Modulation of the Donor Properties of N-Heterocyclic Carbene Ligands by "Through-Space" Communication within a Planar Chiral Scaffold |
| Authors of publication | Alois Fürstner; Manuel Alcarazo; Helga Krause; Christian W. Lehmann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12676 - 12677 |
| a | 8.1878 ± 0.0002 Å |
| b | 14.1611 ± 0.0004 Å |
| c | 14.4546 ± 0.0004 Å |
| α | 90° |
| β | 92.692 ± 0.001° |
| γ | 90° |
| Cell volume | 1674.14 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4110081.cif |
| 178871 | 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 4/11/00. |
4110081.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4110081.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110081.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. |
4110081.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 |
4110081.cif |
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Users of the data should acknowledge the original authors of the
structural data.