Information card for entry 4086411

Structure parameters

• Formula: C63 H65 Cl0 I N6 O0
• 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 ų
• 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