Information card for entry 1549965

Structure parameters

• Formula: C21 H27.5 Au F6 N2.5 P S2
• Calculated formula: C21 H27.5 Au F6 N2.5 P S2
• SMILES: [Au]12(c3cc(ccc3c3[n]1cccc3)C(C)(C)C)[S]=C(S2)N(CC)CC.N#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometallated Au(III) dithiocarbamate complexes: synthesis, anticancer evaluation and mechanistic studies.
• Authors of publication: Williams, Morwen; Bertrand, Benoît; Hughes, David L.; Waller, Zoe Ann Ella; Schmidt, Claudia; Ott, Ingo; O'Connell, Maria Anne; Searcey, Mark; Bochmann, Manfred
• Journal of publication: Metallomics
• Year of publication: 2018
• a: 11.9382 ± 0.0002 Å
• b: 26.6092 ± 0.0003 Å
• c: 16.1416 ± 0.0003 Å
• α: 90°
• β: 93.06 ± 0.002°
• γ: 90°
• Cell volume: 5120.33 ± 0.14 ų
• Cell temperature: 140 ± 0.9 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No