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Information card for entry 4086411
Preview
Coordinates | 4086411.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C63 H65 Cl0 I N6 O0 |
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Calculated formula | C63 H65 I N6 |
SMILES | [nH]1c2=C(c3nc(=C(c4ccc(cc4)C(C)(C)C)c4[nH]c(C(=c5nc(C(=c1cc2)c1ccc(C(C)(C)C)cc1)cc5)c1ccc(C(C)(C)C)cc1)cc4)c1c3[n+](cn1C)C)c1ccc(C(C)(C)C)cc1.[I-] |
Title of publication | Synthesis, Characterization, and Electronic Properties of Porphyrins Conjugated with N-Heterocyclic Carbene (NHC)‒Gold(I) Complexes |
Authors of publication | Longevial, Jean-François; Langlois, Adam; Buisson, Antoine; Devillers, Charles H.; Clément, Sébastien; van der Lee, Arie; Harvey, Pierre D.; Richeter, Sébastien |
Journal of publication | Organometallics |
Year of publication | 2016 |
Journal volume | 35 |
Journal issue | 5 |
Pages of publication | 663 |
a | 11.3072 ± 0.001 Å |
b | 15.9169 ± 0.0015 Å |
c | 18.881 ± 0.0015 Å |
α | 100.574 ± 0.007° |
β | 107.045 ± 0.007° |
γ | 109.056 ± 0.008° |
Cell volume | 2920.6 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1327 |
Residual factor for significantly intense reflections | 0.0971 |
Weighted residual factors for significantly intense reflections | 0.254 |
Weighted residual factors for all reflections included in the refinement | 0.2912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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.