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Information card for entry 4313990
Preview
| Coordinates | 4313990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,9-Bis-(2-ethylsulfanylmethyl-phenyl)-1,10-phenanthroline- copper(I) hexafluorophosphate |
|---|---|
| Formula | C30 H28 Cu F6 N2 P S2 |
| Calculated formula | C30 H28 Cu F6 N2 P S2 |
| SMILES | [Cu]123[S](Cc4c(c5ccc6ccc7ccc(c8ccccc8C[S]1CC)[n]3c7c6[n]25)cccc4)CC.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | X-ray Structures, Photophysical Characterization, and Computational Analysis of Geometrically Constrained Copper(I)-Phenanthroline Complexes |
| Authors of publication | John Cody; Jeanette Dennisson; Joshua Gilmore; Donald G. VanDerveer; Maged M. Henary; Alan Gabrielli; C. David Sherrill; Yiyun Zhang; Chia-Pin Pan; Clemens Burda; Christoph J. Fahrni |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 4918 - 4929 |
| a | 12.74 ± 0.002 Å |
| b | 14.14 ± 0.002 Å |
| c | 16.198 ± 0.003 Å |
| α | 90° |
| β | 95.061 ± 0.003° |
| γ | 90° |
| Cell volume | 2906.6 ± 0.8 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1224 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179207 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/39. |
4313990.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313990.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313990.cif |
| 11788 | 2011-02-22 | cif/4/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script. |
4313990.cif |
| 7062 | 2011-01-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4313990 via cif-deposit CGI script. |
4313990.cif |
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