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Information card for entry 1500003
Preview
| Coordinates | 1500003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H21 Cd N9 O9 S |
|---|---|
| Calculated formula | C14 H21 Cd N9 O9 S |
| SMILES | [Cd]1234([O]=C5N(C(=O)N(C)c6c5[n]1c(c(C)n6)C(C)=[N]2NC(=[S]3)N)C)(ON(=O)=O)(ON(=[O]4)=O)[OH]CC |
| Title of publication | Versatile Coordinative Abilities of a New Hybrid Pteridine-Thiosemicarbazone Ligand: Crystal Structure, Spectroscopic Characterization, and Luminescent Properties |
| Authors of publication | Sonia B. Jiménez-Pulido; Fátima M. Linares-Ordoñez; Miguel N. Moreno-Carretero; Miguel Quirós |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 1096 - 1106 |
| a | 12.8903 ± 0.0006 Å |
| b | 13.1999 ± 0.0007 Å |
| c | 14.7455 ± 0.0007 Å |
| α | 90° |
| β | 117.673 ± 0.001° |
| γ | 90° |
| Cell volume | 2221.96 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1437 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1500003.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1500003.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1500003.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
1500003.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
1500003.cif |
| 457 | 2008-10-13 | Depositing files from Acta-Cryst-B-2008_02-04, Acta-Cryst-C-2008_03-08, and personal contributions. |
1500003.cif |
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