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Information card for entry 7040575
Preview
Coordinates | 7040575.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C63 H52 Cu F6 N2 O P3 |
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Calculated formula | C63 H52 Cu F6 N2 O P3 |
SMILES | Cc1cc(cc2c3cc(cc(C)[n]3[Cu]3([P](c4cccc5C(c6cccc(c6Oc45)[P]3(c3ccccc3)c3ccccc3)(C)C)(c3ccccc3)c3ccccc3)[n]12)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Peripheral halo-functionalization in [Cu(N^N)(P^P)](+) emitters: influence on the performances of light-emitting electrochemical cells. |
Authors of publication | Brunner, Fabian; Martínez-Sarti, Laura; Keller, Sarah; Pertegás, Antonio; Prescimone, Alessandro; Constable, Edwin C.; Bolink, Henk J.; Housecroft, Catherine E. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 38 |
Pages of publication | 15180 - 15192 |
a | 10.9508 ± 0.0005 Å |
b | 10.9508 ± 0.0005 Å |
c | 76.094 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 7902.6 ± 0.6 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 7 |
Space group number | 169 |
Hermann-Mauguin space group symbol | P 61 |
Hall space group symbol | P 61 |
Residual factor for all reflections | 0.033 |
Residual factor for significantly intense reflections | 0.0311 |
Weighted residual factors for all reflections | 0.0679 |
Weighted residual factors for significantly intense reflections | 0.0674 |
Weighted residual factors for all reflections included in the refinement | 0.0679 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9999 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.