Information card for entry 7240827

Structure parameters

• Formula: C44 H35 Au N P S
• Calculated formula: C44 H35 Au N P S
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Au]C#Cc1cc2c(cc1)c1c(C2(CC)CC)cc(cc1)c1nc2ccccc2s1
• Title of publication: Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.
• Authors of publication: Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 11915 - 11927
• a: 8.7524 ± 0.0004 Å
• b: 13.692 ± 0.0006 Å
• c: 16.4993 ± 0.0008 Å
• α: 114.397 ± 0.0015°
• β: 90.4473 ± 0.0018°
• γ: 103.778 ± 0.0016°
• Cell volume: 1736.22 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No