Information card for entry 1552879

Structure parameters

• Formula: C45 H51 Au N2
• Calculated formula: C45 H51 Au N2
• SMILES: CC1(C)N(c2c(C(C)C)cccc2C(C)C)C(=[Au]N2c3c(c4c(c5c2cccc5)cccc4)cccc3)C2(C3CC4CC2CC(C3)C4)C1
• 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: 12.6669 ± 0.0004 Å
• b: 17.4884 ± 0.0005 Å
• c: 17.3107 ± 0.0005 Å
• α: 90°
• β: 108.451 ± 0.003°
• γ: 90°
• Cell volume: 3637.6 ± 0.2 ų
• Cell temperature: 140 ± 0.6 K
• Ambient diffraction temperature: 140 ± 0.6 K
• Number of distinct elements: 4
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No