Information card for entry 1514728

Structure parameters

• Common name: [PPh3Au](1,3-diethoxycarbonyl-2-mercapto-6-azulenethiolate)
• Formula: C34 H30 Au O4 P S2
• Calculated formula: C34 H30 Au O4 P S2
• SMILES: [Au](Sc1ccc2c(c(S)c(c2cc1)C(=O)OCC)C(=O)OCC)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus
• Authors of publication: Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4267
• a: 23.574 ± 0.002 Å
• b: 11.1504 ± 0.001 Å
• c: 23.342 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6135.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No