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Information card for entry 7114873
Preview
| Coordinates | 7114873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H24 N4 |
|---|---|
| Calculated formula | C25 H24 N4 |
| SMILES | n1ccccc1CNc1ccc(cc1)Cc1ccc(cc1)NCc1ccccn1 |
| Title of publication | Anion directed assembly of a dinuclear double helicateElectronic supplementary information (ESI) available: Fig. S1: stereoviews showing the packing of 1 in the solid state. Fig. S2: partial 1H NMR spectra of L2 and 1 and their assignment. See http://www.rsc.org/suppdata/cc/b1/b106981k/ |
| Authors of publication | Keegan, Jennifer; Kruger, Paul E.; Nieuwenhuyzen, Mark; O’Brien, John; Martin, Noreen |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 21 |
| Pages of publication | 2192 |
| a | 11.5546 ± 0.0008 Å |
| b | 8.1809 ± 0.0005 Å |
| c | 21.5214 ± 0.0014 Å |
| α | 90° |
| β | 97.881 ± 0.001° |
| γ | 90° |
| Cell volume | 2015.1 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180262 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48. |
7114873.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 {}' |
7114873.cif |
| 118387 | 2014-06-30 | cif/ Adding structures of 7114873, 7114874 via cif-deposit CGI script. |
7114873.cif |
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Users of the data should acknowledge the original authors of the
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