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Information card for entry 7011916
Preview
| Coordinates | 7011916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H29 Li2 N3 |
|---|---|
| Calculated formula | C13 H27 Li2 N3 |
| Title of publication | Reactions of N,N???,N???-trimethyl-1,4,7-triazacyclononane with butyllithium reagents |
| Authors of publication | Arnold, John; Knapp, Volker; Schmidt, Joseph A. R.; Shafir, Alexandr |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 17 |
| Pages of publication | 3273 |
| a | 18.785 ± 0.004 Å |
| b | 14.607 ± 0.003 Å |
| c | 23.964 ± 0.005 Å |
| α | 90 ± 0.001° |
| β | 90 ± 0.001° |
| γ | 90 ± 0.001° |
| Cell volume | 6576 ± 2 Å3 |
| Cell temperature | 121.2 K |
| Ambient diffraction temperature | 121.2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.2444 |
| Residual factor for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections | 0.1948 |
| Weighted residual factors for significantly intense reflections | 0.1697 |
| Weighted residual factors for all reflections included in the refinement | 0.1697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.653 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7011916.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011916.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011916.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7011916.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011916.cif |
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