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Information card for entry 4025706
Preview
| Coordinates | 4025706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 Br Cl2 N7 O8 Zn |
|---|---|
| Calculated formula | C24 H24 Br Cl2 N7 O8 Zn |
| SMILES | [Zn]123([n]4ccccc4C[N]2(Cc2cccc[n]12)CCn1cc(c2ccc(cc2)Br)n[n]31)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Chelation-Assisted, Copper(II)-Acetate-Accelerated Azide-Alkyne Cycloaddition |
| Authors of publication | Gui-Chao Kuang; Heather A. Michaels; J. Tyler Simmons; Ronald J. Clark; Lei Zhu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 6540 - 6548 |
| a | 34.509 ± 0.007 Å |
| b | 10.307 ± 0.002 Å |
| c | 16.152 ± 0.003 Å |
| α | 90° |
| β | 92.643 ± 0.002° |
| γ | 90° |
| Cell volume | 5738.9 ± 1.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0712 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.2051 |
| Weighted residual factors for all reflections included in the refinement | 0.211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.254 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025706.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4025706.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025706.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025706.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' ) & |
4025706.cif |
| 11511 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025706 via cif-deposit CGI script. |
4025706.cif |
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Users of the data should acknowledge the original authors of the
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