Information card for entry 7710133

Structure parameters

• Common name: me114 pheni1mi_200K
• Chemical name: Au(4-ethynyl-7-(4-nonylphenyl)benzo[c][1,2,5]thiadiazole) (1,3-diethyl-1H-phenanthro[9,10-d]imidazol-3-ium)
• Formula: C42 H43 Au N4 O S
• Calculated formula: C42 H43 Au N4 O S
• Title of publication: Highly emissive supramolecular gold(I)-BTD materials
• Authors of publication: Pinto, Andrea; Echeverri, Marcelo; Gomez-Lor, Berta; Rodriguez, Laura
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.158 ± 0.0004 Å
• b: 12.2292 ± 0.0005 Å
• c: 14.6217 ± 0.0007 Å
• α: 86.513 ± 0.003°
• β: 68.107 ± 0.002°
• γ: 84.983 ± 0.002°
• Cell volume: 1843.34 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0216
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No