Information card for entry 7220181

Structure parameters

• Formula: C46 H76 Au2 N2 O2 P2 S2
• Calculated formula: C46 H76 Au2 N2 O2 P2 S2
• SMILES: [Au]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)SC(=N\c1ccc(cc1)/N=C(OC)\S[Au][P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)/OC
• Title of publication: The importance of Au…pi(aryl) interactions in the formation of spherical aggregates in binuclear phosphanegold(I) complexes of a bipodal thiocarbamate dianion: A combined crystallographic and computational study, and anti-microbial activity
• Authors of publication: Yeo, Chien Ing; Khoo, C.-H.; Chu, C.-W.; Chen, B.-J.; Chu, P.L.; Sim, J.-H.; Cheah, Y.-K.; Ahmad, Jimmy; Halim, Nadiah; Seng, Hoi-Ling; Ng, Soon; Otero-de-la-Roza, Alberto; Tiekink, Edward R. T.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.7522 ± 0.0003 Å
• b: 12.2227 ± 0.0003 Å
• c: 19.9917 ± 0.0005 Å
• α: 90°
• β: 93.683 ± 0.003°
• γ: 90°
• Cell volume: 2378.05 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No