Information card for entry 1552878

Structure parameters

• Formula: C39 H47 Au N2 S
• Calculated formula: C39 H47 Au N2 S
• SMILES: N1(c2c(C(C)C)cccc2C(C)C)C(C2(CC1(C)C)C1CC3CC2CC(C1)C3)=[Au]N1c2ccccc2Sc2c1cccc2
• 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: 12.6173 ± 0.001 Å
• b: 13.9286 ± 0.0006 Å
• c: 19.607 ± 0.0009 Å
• α: 90°
• β: 108.245 ± 0.007°
• γ: 90°
• Cell volume: 3272.5 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0218
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No