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Information card for entry 1501469
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| Coordinates | 1501469.cif |
|---|---|
| Structure factors | 1501469.hkl |
| Original paper (by DOI) | HTML |
| Formula | C11 H16 Cu N4 O10 |
|---|---|
| Calculated formula | C11 H16 Cu N4 O10 |
| SMILES | [Cu]12([N](=[N]C3C(=O)NC(=O)NC=3O1)c1c(cccc1)C(=O)O2)([OH2])[OH2].O.O.O |
| Title of publication | 5(2'Carboxy)phenylazo barbiturate diaqua copper(II) trihydrate: Characterization and crystal structure |
| Authors of publication | Carmen Enrique; Miguel Quirós; Juan M. Salas; Antonio García; José Daniel Martín |
| Journal of publication | Journal of Crystallographic and Spectroscopic Research |
| Year of publication | 1993 |
| Journal volume | 23 |
| Pages of publication | 407 - 410 |
| a | 11.432 ± 0.003 Å |
| b | 6.927 ± 0.002 Å |
| c | 21.289 ± 0.008 Å |
| α | 90° |
| β | 106.54 ± 0.04° |
| γ | 90° |
| Cell volume | 1616.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1501469.cif 1501469.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
1501469.cif 1501469.hkl |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501469.cif 1501469.hkl |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501469.cif 1501469.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 1501469.cif 1501469.hkl |
| 56608 | 2012-05-14 | smi/4 Adding a set of miscellaneous SMILES. |
1501469.cif 1501469.hkl |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501469.cif |
| 22754 | 2011-07-14 | ../uploads/cif-deposit/cod/cif Adding structures of 1501469 via cif-deposit CGI script. |
1501469.cif |
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Users of the data should acknowledge the original authors of the
structural data.