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Information card for entry 7106127
Preview
| Coordinates | 7106127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H18.5 Cl N2.5 O Pd |
|---|---|
| Calculated formula | C15 H18.5 Cl N2.5 O Pd |
| SMILES | Cl[Pd]1([n]2ccccc2)[NH2]C(c2c1cc(OC)cc2)C.N#CC |
| Title of publication | One of the most complex small molecule structures ever reported: 16 independent molecules in the asymmetric unit for an ortho-palladated primary amine |
| Authors of publication | Beatrice Braun Irmgard Kalf Ulli Englert |
| Journal of publication | Chem.Commun. |
| Year of publication | 2011 |
| Journal volume | 47 |
| Pages of publication | 3846 |
| a | 23.953 ± 0.006 Å |
| b | 18.108 ± 0.004 Å |
| c | 18.062 ± 0.004 Å |
| α | 90° |
| β | 124.506 ± 0.004° |
| γ | 90° |
| Cell volume | 6456 ± 3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 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. |
7106127.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7106127.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7106127.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' ) & |
7106127.cif |
| 16300 | 2011-03-23 | ../uploads/cif-deposit/cod/cif Adding structures of 7106126, 7106127, 7106128 via cif-deposit CGI script. |
7106127.cif |
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