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Information card for entry 4311238
Preview
| Coordinates | 4311238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 Br2 Cu2 N7 O5.5 S |
|---|---|
| Calculated formula | C23 H22 Br2 Cu2 N7 O5.5 S |
| Title of publication | Copper(II) Complexes of a Series of Alkoxy Diazine Ligands: Mononuclear, Dinuclear, and Tetranuclear Examples with Structural, Magnetic, and DFT Studies |
| Authors of publication | Hilde Grove; Timothy L. Kelly; Laurence K. Thompson; Liang Zhao; Zhiqiang Xu; Tareque S. M. Abedin; David O. Miller; Andrés E. Goeta; Claire Wilson; Judith A. K. Howard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4278 - 4288 |
| a | 12.406 ± 0.002 Å |
| b | 22.157 ± 0.003 Å |
| c | 10.704 ± 0.002 Å |
| α | 90° |
| β | 106.21 ± 0.01° |
| γ | 90° |
| Cell volume | 2825.3 ± 0.8 Å3 |
| Cell temperature | 299.2 K |
| Ambient diffraction temperature | 299.2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1979 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.059 |
| Goodness-of-fit parameter for all reflections | 1.345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.71 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
4311238.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. |
4311238.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4311238.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311238.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311238.cif |
| 2733 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311238 via cif-deposit CGI script. |
4311238.cif |
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Users of the data should acknowledge the original authors of the
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