Information card for entry 7240476

Structure parameters

• Formula: C42 H53 Au N P S
• Calculated formula: C42 H53 Au N P S
• SMILES: c12cc(ccc1c1ccc(cc1C2(CC)CC)c1nc2ccccc2s1)[Au][P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
• 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: 12.571 ± 0.0008 Å
• b: 12.7256 ± 0.0008 Å
• c: 13.7715 ± 0.0009 Å
• α: 104.775 ± 0.002°
• β: 104.891 ± 0.002°
• γ: 111.277 ± 0.002°
• Cell volume: 1829.6 ± 0.2 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: 0.0268
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No