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Information card for entry 4311527
Preview
| Coordinates | 4311527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 Cl Cu N10 O4 |
|---|---|
| Calculated formula | C18 H21 Cl Cu N10 O4 |
| SMILES | [Cu]123([N](Cc4[n]1c(N)ccc4)(Cc1[n]2c(ccc1)N)Cc1[n]3c(N)ccc1)N=N#N.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Steric and Hydrogen-Bonding Effects on the Stability of Copper Complexes with Small Molecules |
| Authors of publication | Akira Wada; Yasutaka Honda; Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Koichiro Jitsukawa; Hideki Masuda |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 5725 - 5735 |
| a | 11.104 ± 0.002 Å |
| b | 14.5 ± 0.001 Å |
| c | 14.272 ± 0.001 Å |
| α | 90° |
| β | 100.152 ± 0.01° |
| γ | 90° |
| Cell volume | 2261.9 ± 0.5 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.323 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4311527.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
4311527.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4311527.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311527.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311527.cif |
| 3026 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311527 via cif-deposit CGI script. |
4311527.cif |
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