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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 |
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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 |
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