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Information card for entry 4311240
Preview
| Coordinates | 4311240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H14 N4 O2 |
|---|---|
| Calculated formula | C15 H14 N4 O2 |
| SMILES | O=C(N/N=C(/C(=N/O)/C)c1ccccc1)c1ncccc1 |
| 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 | 7.834 ± 0.003 Å |
| b | 11.797 ± 0.004 Å |
| c | 15.281 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1412.2 ± 0.8 Å3 |
| Cell temperature | 299.2 K |
| Ambient diffraction temperature | 299.2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.044 |
| Goodness-of-fit parameter for all reflections | 1.383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.38 |
| 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. |
4311240.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4311240.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. |
4311240.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. |
4311240.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" |
4311240.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311240.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311240.cif |
| 2735 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311240 via cif-deposit CGI script. |
4311240.cif |
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Users of the data should acknowledge the original authors of the
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