Information card for entry 7240826

Structure parameters

• Formula: C44 H53 Au N P S
• Calculated formula: C44 H53 Au N P S
• SMILES: C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[Au]C#Cc1ccc2c(c1)C(CC)(CC)c1c2ccc(c1)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: 10.5754 ± 0.0005 Å
• b: 14.0285 ± 0.0007 Å
• c: 14.1291 ± 0.0009 Å
• α: 106.091 ± 0.002°
• β: 98.004 ± 0.002°
• γ: 106.36 ± 0.0017°
• Cell volume: 1878.03 ± 0.18 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: 0.055
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No