Information card for entry 7710132

Structure parameters

• Common name: ME 114 imida_200K
• Chemical name: Synthesis of [Au(4-ethynyl-7-(4-nonylphenyl)benzo[c][1,2,5]thiadiazole) (1,3-diethyl-1H-benzo[d]imidazol-3-ium)]
• Formula: C34 H39 Au N4 S
• Calculated formula: C34 H39 Au N4 S
• SMILES: [Au](C#Cc1ccc(c2c1nsn2)c1ccc(cc1)CCCCCCCCC)=C1N(c2ccccc2N1CC)CC
• 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: 9.4798 ± 0.0003 Å
• b: 12.6101 ± 0.0003 Å
• c: 14.3603 ± 0.0004 Å
• α: 97.641 ± 0.001°
• β: 100.288 ± 0.002°
• γ: 109.955 ± 0.001°
• Cell volume: 1552.35 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0138
• Weighted residual factors for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No