Information card for entry 1552876

Structure parameters

• Formula: C39 H45 Au N4 O4 S
• Calculated formula: C39 H45 Au N4 O4 S
• SMILES: S1c2c(N(c3c1cc(N(=O)=O)cc3)[Au]=C1N(c3c(cccc3C(C)C)C(C)C)C(CC31C1CC4CC3CC(C4)C1)(C)C)ccc(N(=O)=O)c2
• Title of publication: Carbene metal amide photoemitters: tailoring conformationally flexible amides for full color range emissions including white-emitting OLED.
• Authors of publication: Romanov, Alexander S.; Jones, Saul T. E.; Gu, Qinying; Conaghan, Patrick J.; Drummond, Bluebell H.; Feng, Jiale; Chotard, Florian; Buizza, Leonardo; Foley, Morgan; Linnolahti, Mikko; Credgington, Dan; Bochmann, Manfred
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 435 - 446
• a: 10.7063 ± 0.0002 Å
• b: 13.5187 ± 0.0003 Å
• c: 13.5554 ± 0.0002 Å
• α: 71.713 ± 0.002°
• β: 76.289 ± 0.002°
• γ: 70.466 ± 0.002°
• Cell volume: 1736.4 ± 0.06 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No