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Information card for entry 4330683
Preview
| Coordinates | 4330683.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | H2pyN2dien(Me3) |
|---|---|
| Formula | C28 H34 N6 O2 |
| Calculated formula | C28 H34 N6 O2 |
| SMILES | O=C1Nc2c(CN(CCN(CCN(Cc3c(NC(=O)c4nc1ccc4)cccc3)C)C)C)cccc2 |
| Title of publication | Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features |
| Authors of publication | Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 11017 - 11029 |
| a | 11.0491 ± 0.0005 Å |
| b | 11.2919 ± 0.0005 Å |
| c | 11.6718 ± 0.0005 Å |
| α | 65.896 ± 0.002° |
| β | 70.06 ± 0.002° |
| γ | 76.715 ± 0.002° |
| Cell volume | 1242.6 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4330683.cif |
| 179409 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/06. |
4330683.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 {}' |
4330683.cif |
| 80138 | 2013-04-06 | cif/ Adding structures of 4330683 via cif-deposit CGI script. |
4330683.cif |
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Users of the data should acknowledge the original authors of the
structural data.