Information card for entry 4345883

Structure parameters

• Formula: C40 H44 Au F6 N4 P
• Calculated formula: C40 H44 Au F6 N4 P
• SMILES: c12c[n]cc3c4c([Au](c5c1ccc(c5)C(C)(C)C)(=C1N(C)c5c(cccc5)N1C)[n]23)cc(cc4)C(C)(C)C.c1(ccccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cytotoxicity of Pyrazine-Based Cyclometalated (C^N(pz)^C)Au(III) Carbene Complexes: Impact of the Nature of the Ancillary Ligand on the Biological Properties.
• Authors of publication: Bertrand, Benoît; Fernandez-Cestau, Julio; Angulo, Jesus; Cominetti, Marco M. D.; Waller, Zoë A E; Searcey, Mark; O'Connell, Maria A; Bochmann, Manfred
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5728 - 5740
• a: 9.1317 ± 0.0002 Å
• b: 22.7575 ± 0.0003 Å
• c: 18.4896 ± 0.0003 Å
• α: 90°
• β: 99.528 ± 0.002°
• γ: 90°
• Cell volume: 3789.4 ± 0.12 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No