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Information card for entry 4113775
Preview
| Coordinates | 4113775.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3PhPy*Cd(NO3)2 |
|---|---|
| Chemical name | Bis(nitrato-O,O)tris(4-phenylpyridine)cadmium(II) bis(acetonitrile solvate) |
| Formula | C37 H33 Cd N7 O6 |
| Calculated formula | C37 H33 Cd N7 O6 |
| SMILES | [Cd]12([O]=N(=O)O1)(ON(=O)=[O]2)([n]1ccc(cc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1.N#CC.N#CC |
| Title of publication | Stereoselective Association of Binuclear Metallacycles in Coordination Polymers |
| Authors of publication | Andrei N. Khlobystov; Matthew T. Brett; Alexander J. Blake; Neil R. Champness; Peter M. W. Gill; Darragh P. O'Neill; Simon J. Teat; Claire Wilson; Martin Schröder |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 6753 - 6761 |
| a | 12.8471 ± 0.0007 Å |
| b | 13.0727 ± 0.0007 Å |
| c | 13.0765 ± 0.0007 Å |
| α | 113.78 ± 0.002° |
| β | 95.372 ± 0.002° |
| γ | 112.184 ± 0.002° |
| Cell volume | 1780.87 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113775.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4113775.cif |
| 178908 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/37. |
4113775.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113775.cif |
| 67047 | 2012-09-18 | cif/ Adding structures of 4113775 via cif-deposit CGI script. |
4113775.cif |
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Users of the data should acknowledge the original authors of the
structural data.