Information card for entry 4119518

Structure parameters

• Formula: C55 H72 Au B9 N2 O P2 S
• Calculated formula: C55 H72 Au B9 N2 O P2 S
• SMILES: [Au]1([P]([C]234[BH]56[BH]789[H][BH]%10%119[BH]9%128[BH]857[BH]526[BH]263[BH]%109([BH]%12852)[C]4%116[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CS(C)=O
• Title of publication: N-Heterocyclic Carbene Ligands as Modulators of Luminescence in Three-Coordinate Gold(I) Complexes with Spectacular Quantum Yields
• Authors of publication: Renso Visbal; Isaura Ospino; José M. López-de-Luzuriaga; Antonio Laguna; M. Concepción Gimeno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4712 - 4715
• a: 12.464 ± 0.0001 Å
• b: 21.6176 ± 0.0002 Å
• c: 20.8186 ± 0.0003 Å
• α: 90°
• β: 97.338 ± 0.001°
• γ: 90°
• Cell volume: 5563.46 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0249
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No