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Information card for entry 7039543
Preview
Coordinates | 7039543.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (2,9-dimesityl-1,10-phenanthroline)(2,9-dimethyl-5,6-dihydro-1,10-phenanthroline-5,6-epoxide)copper(I) hexafluorophosphate |
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Formula | C47 H46 Cu F6 N4 O2 P |
Calculated formula | C47 H46 Cu F6 N4 O2 P |
SMILES | [Cu]12([n]3c4c5[n]1c(c1c(cc(cc1C)C)C)ccc5ccc4ccc3c1c(C)cc(cc1C)C)[n]1c3c4[n]2c(ccc4[C@H]2O[C@H]2c3ccc1C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C |
Title of publication | Synthesis, structure, ultrafast kinetics, and light-induced dynamics of CuHETPHEN chromophores. |
Authors of publication | Kohler, Lars; Hayes, Dugan; Hong, Jiyun; Carter, Tyler J.; Shelby, Megan L.; Fransted, Kelly A.; Chen, Lin X.; Mulfort, Karen L. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 24 |
Pages of publication | 9871 - 9883 |
a | 12.2119 ± 0.0007 Å |
b | 19.4616 ± 0.001 Å |
c | 18.3772 ± 0.001 Å |
α | 90° |
β | 105.972 ± 0.001° |
γ | 90° |
Cell volume | 4199 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0426 |
Residual factor for significantly intense reflections | 0.0344 |
Weighted residual factors for significantly intense reflections | 0.086 |
Weighted residual factors for all reflections included in the refinement | 0.0903 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7039543.html
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